benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate

C147H173N27O13S — CID 157213489

About benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate

benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate (PubChem CID 157213489) has the molecular formula C147H173N27O13S and a molecular weight of 2558.24 g/mol. Its IUPAC name is benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate.

Molecular Properties

• Compound Name: benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate
• PubChem CID: 157213489
• Molecular Formula: C147H173N27O13S
• Molecular Weight: 2558.24 g/mol
• Exact Mass: 2556.34
• IUPAC Name: benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate
• SMILES: C=CC(=O)OC(=O)C=C.OCCN1CCCCC1.[C-]#[N+]CC1CCCN(c2nc(OCCN3CCCCC3)nc3c2CCN(c2cccc4ccccc24)C3)C1.[C-]#[N+]CC1CN(c2nc(OCCN3CCCCC3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OCCN3CCCCC3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]CC1CN(c2nc(S(C)=O)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C38H43N7O3.C33H39N7O2.C32H32N6O3S.C31H38N6O.C7H15NO.C6H6O3/c1-39-25-31-26-44(21-22-45(31)38(46)48-28-29-11-4-2-5-12-29)36-33-17-20-43(35-16-10-14-30-13-6-7-15-32(30)35)27-34(33)40-37(41-36)47-24-23-42-18-8-3-9-19-42;1-3-31(41)40-19-18-39(23-26(40)22-34-2)32-28-14-17-38(30-13-9-11-25-10-5-6-12-27(25)30)24-29(28)35-33(36-32)42-21-20-37-15-7-4-8-16-37;1-33-19-25-20-37(17-18-38(25)32(39)41-22-23-9-4-3-5-10-23)30-27-15-16-36(21-28(27)34-31(35-30)42(2)40)29-14-8-12-24-11-6-7-13-26(24)29;1-32-21-24-9-8-17-37(22-24)30-27-14-18-36(29-13-7-11-25-10-3-4-12-26(25)29)23-28(27)33-31(34-30)38-20-19-35-15-5-2-6-16-35;9-7-6-8-4-2-1-3-5-8;1-3-5(7)9-6(8)4-2/h2,4-7,10-16,31H,3,8-9,17-28H2;3,5-6,9-13,26H,1,4,7-8,14-24H2;3-14,25H,15-22H2,2H3;3-4,7,10-13,24H,2,5-6,8-9,14-23H2;9H,1-7H2;3-4H,1-2H2
• InChIKey: ASDNWXAVGNWMHN-UHFFFAOYSA-N
• XLogP: 20.75
• TPSA: 347.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 34
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2558.24
LogP ≤ 5	20.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate?

The IUPAC name of benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate (CID 157213489) is benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate.

What is the SMILES notation for benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate?

The canonical SMILES for benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate is C=CC(=O)OC(=O)C=C.OCCN1CCCCC1.[C-]#[N+]CC1CCCN(c2nc(OCCN3CCCCC3)nc3c2CCN(c2cccc4ccccc24)C3)C1.[C-]#[N+]CC1CN(c2nc(OCCN3CCCCC3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OCCN3CCCCC3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]CC1CN(c2nc(S(C)=O)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate?

The InChIKey is ASDNWXAVGNWMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N7O3.C33H39N7O2.C32H32N6O3S.C31H38N6O.C7H15NO.C6H6O3/c1-39-25-31-26-44(21-22-45(31)38(46)48-28-29-11-4-2-5-12-29)36-33-17-20-43(35-16-10-14-30-13-6-7-15-32(30)35)27-34(33)40-37(41-36)47-24-23-42-18-8-3-9-19-42;1-3-31(41)40-19-18-39(23-26(40)22-34-2)32-28-14-17-38(30-13-9-11-25-10-5-6-12-27(25)30)24-29(28)35-33(36-32)42-21-20-37-15-7-4-8-16-37;1-33-19-25-20-37(17-18-38(25)32(39)41-22-23-9-4-3-5-10-23)30-27-15-16-36(21-28(27)34-31(35-30)42(2)40)29-14-8-12-24-11-6-7-13-26(24)29;1-32-21-24-9-8-17-37(22-24)30-27-14-18-36(29-13-7-11-25-10-3-4-12-26(25)29)23-28(27)33-31(34-30)38-20-19-35-15-5-2-6-16-35;9-7-6-8-4-2-1-3-5-8;1-3-5(7)9-6(8)4-2/h2,4-7,10-16,31H,3,8-9,17-28H2;3,5-6,9-13,26H,1,4,7-8,14-24H2;3-14,25H,15-22H2,2H3;3-4,7,10-13,24H,2,5-6,8-9,14-23H2;9H,1-7H2;3-4H,1-2H2.

What are the key properties of benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate?

benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate has a molecular weight of 2558.24 g/mol, XLogP of 20.75, 34 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate is sourced from PubChem (CID 157213489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).