benzyl 4-[2-[[(2S)-1-[2-(dimethylamino)-2-oxoethyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;deuterium monohydride;2-[2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2-[2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;methane;prop-2-enoyl chloride

C112H138ClN23O10 — CID 157198053

About benzyl 4-[2-[[(2S)-1-[2-(dimethylamino)-2-oxoethyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;deuterium monohydride;2-[2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2-[2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;methane;prop-2-enoyl chloride

benzyl 4-[2-[[(2S)-1-[2-(dimethylamino)-2-oxoethyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;deuterium monohydride;2-[2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2-[2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;methane;prop-2-enoyl chloride (PubChem CID 157198053) has the molecular formula C112H138ClN23O10 and a molecular weight of 2002.95 g/mol. Its IUPAC name is benzyl 4-[2-[[(2S)-1-[2-(dimethylamino)-2-oxoethyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;deuterium monohydride;2-[2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2-[2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;methane;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: benzyl 4-[2-[[(2S)-1-[2-(dimethylamino)-2-oxoethyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;deuterium monohydride;2-[2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2-[2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;methane;prop-2-enoyl chloride
• PubChem CID: 157198053
• Molecular Formula: C112H138ClN23O10
• Molecular Weight: 2002.95 g/mol
• Exact Mass: 2001.07
• IUPAC Name: benzyl 4-[2-[[(2S)-1-[2-(dimethylamino)-2-oxoethyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;deuterium monohydride;2-[2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2-[2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;methane;prop-2-enoyl chloride
• SMILES: C.C=CC(=O)Cl.[C-]#[N+]CC1CCCN(c2nc(OCC3CCCN3CC(=O)N(C)C)nc3c2CCN(c2cccc4ccccc24)C3)C1.[C-]#[N+]CC1CN(c2nc(OCC3CCCN3CC(=O)N(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3CC(=O)N(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[H][2H]
• InChI: InChI=1S/C40H46N8O4.C35H42N8O3.C33H41N7O2.C3H3ClO.CH4.H2/c1-41-23-32-24-47(21-22-48(32)40(50)52-27-29-11-5-4-6-12-29)38-34-18-20-46(36-17-9-14-30-13-7-8-16-33(30)36)25-35(34)42-39(43-38)51-28-31-15-10-19-45(31)26-37(49)44(2)3;1-5-32(44)43-19-18-42(21-27(43)20-36-2)34-29-15-17-41(31-14-8-11-25-10-6-7-13-28(25)31)22-30(29)37-35(38-34)46-24-26-12-9-16-40(26)23-33(45)39(3)4;1-34-19-24-9-7-17-40(20-24)32-28-15-18-39(30-14-6-11-25-10-4-5-13-27(25)30)21-29(28)35-33(36-32)42-23-26-12-8-16-38(26)22-31(41)37(2)3;1-2-3(4)5;;/h4-9,11-14,16-17,31-32H,10,15,18-28H2,2-3H3;5-8,10-11,13-14,26-27H,1,9,12,15-24H2,3-4H3;4-6,10-11,13-14,24,26H,7-9,12,15-23H2,2-3H3;2H,1H2;1H4;1H/t31-,32?;;;;;/m0...../s1/i;;;;;1+1
• InChIKey: AQMAAVUMLZTNID-JRFKOBBDSA-N
• XLogP: 14.20
• TPSA: 275.12 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2002.95
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', '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 4-[2-[[(2S)-1-[2-(dimethylamino)-2-oxoethyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;deuterium monohydride;2-[2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2-[2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;methane;prop-2-enoyl chloride?

The IUPAC name of benzyl 4-[2-[[(2S)-1-[2-(dimethylamino)-2-oxoethyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;deuterium monohydride;2-[2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2-[2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;methane;prop-2-enoyl chloride (CID 157198053) is benzyl 4-[2-[[(2S)-1-[2-(dimethylamino)-2-oxoethyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;deuterium monohydride;2-[2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2-[2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;methane;prop-2-enoyl chloride.

What is the SMILES notation for benzyl 4-[2-[[(2S)-1-[2-(dimethylamino)-2-oxoethyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;deuterium monohydride;2-[2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2-[2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;methane;prop-2-enoyl chloride?

The canonical SMILES for benzyl 4-[2-[[(2S)-1-[2-(dimethylamino)-2-oxoethyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;deuterium monohydride;2-[2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2-[2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;methane;prop-2-enoyl chloride is C.C=CC(=O)Cl.[C-]#[N+]CC1CCCN(c2nc(OCC3CCCN3CC(=O)N(C)C)nc3c2CCN(c2cccc4ccccc24)C3)C1.[C-]#[N+]CC1CN(c2nc(OCC3CCCN3CC(=O)N(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3CC(=O)N(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[H][2H].

What is the InChIKey of benzyl 4-[2-[[(2S)-1-[2-(dimethylamino)-2-oxoethyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;deuterium monohydride;2-[2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2-[2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;methane;prop-2-enoyl chloride?

The InChIKey is AQMAAVUMLZTNID-JRFKOBBDSA-N. The full InChI is InChI=1S/C40H46N8O4.C35H42N8O3.C33H41N7O2.C3H3ClO.CH4.H2/c1-41-23-32-24-47(21-22-48(32)40(50)52-27-29-11-5-4-6-12-29)38-34-18-20-46(36-17-9-14-30-13-7-8-16-33(30)36)25-35(34)42-39(43-38)51-28-31-15-10-19-45(31)26-37(49)44(2)3;1-5-32(44)43-19-18-42(21-27(43)20-36-2)34-29-15-17-41(31-14-8-11-25-10-6-7-13-28(25)31)22-30(29)37-35(38-34)46-24-26-12-9-16-40(26)23-33(45)39(3)4;1-34-19-24-9-7-17-40(20-24)32-28-15-18-39(30-14-6-11-25-10-4-5-13-27(25)30)21-29(28)35-33(36-32)42-23-26-12-8-16-38(26)22-31(41)37(2)3;1-2-3(4)5;;/h4-9,11-14,16-17,31-32H,10,15,18-28H2,2-3H3;5-8,10-11,13-14,26-27H,1,9,12,15-24H2,3-4H3;4-6,10-11,13-14,24,26H,7-9,12,15-23H2,2-3H3;2H,1H2;1H4;1H/t31-,32?;;;;;/m0...../s1/i;;;;;1+1.

What are the key properties of benzyl 4-[2-[[(2S)-1-[2-(dimethylamino)-2-oxoethyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;deuterium monohydride;2-[2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2-[2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;methane;prop-2-enoyl chloride?

benzyl 4-[2-[[(2S)-1-[2-(dimethylamino)-2-oxoethyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;deuterium monohydride;2-[2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2-[2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;methane;prop-2-enoyl chloride has a molecular weight of 2002.95 g/mol, XLogP of 14.20, 28 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[2-[[(2S)-1-[2-(dimethylamino)-2-oxoethyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;deuterium monohydride;2-[2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2-[2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;methane;prop-2-enoyl chloride is sourced from PubChem (CID 157198053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).