2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;dichloromethane;N-ethyl-N-propan-2-ylpropan-2-amine;prop-2-enoyl chloride

C80H105Cl3N14O4 — CID 160923523

About 2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;dichloromethane;N-ethyl-N-propan-2-ylpropan-2-amine;prop-2-enoyl chloride

2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;dichloromethane;N-ethyl-N-propan-2-ylpropan-2-amine;prop-2-enoyl chloride (PubChem CID 160923523) has the molecular formula C80H105Cl3N14O4 and a molecular weight of 1433.17 g/mol. Its IUPAC name is 2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;dichloromethane;N-ethyl-N-propan-2-ylpropan-2-amine;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;dichloromethane;N-ethyl-N-propan-2-ylpropan-2-amine;prop-2-enoyl chloride
• PubChem CID: 160923523
• Molecular Formula: C80H105Cl3N14O4
• Molecular Weight: 1433.17 g/mol
• Exact Mass: 1430.75
• IUPAC Name: 2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;dichloromethane;N-ethyl-N-propan-2-ylpropan-2-amine;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.CCN(C(C)C)C(C)C.ClCCl.[C-]#[N+]CC1CCCN(c2nc(OC[C@@H]3CCCN3CC3CC3)nc3c2CCN(c2cccc4ccccc24)C3)C1.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3CC3CC3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C35H41N7O2.C33H40N6O.C8H19N.C3H3ClO.CH2Cl2/c1-3-33(43)42-19-18-41(22-28(42)20-36-2)34-30-15-17-40(32-12-6-9-26-8-4-5-11-29(26)32)23-31(30)37-35(38-34)44-24-27-10-7-16-39(27)21-25-13-14-25;1-34-19-25-7-5-17-39(21-25)32-29-15-18-38(31-12-4-9-26-8-2-3-11-28(26)31)22-30(29)35-33(36-32)40-23-27-10-6-16-37(27)20-24-13-14-24;1-6-9(7(2)3)8(4)5;1-2-3(4)5;2-1-3/h3-6,8-9,11-12,25,27-28H,1,7,10,13-24H2;2-4,8-9,11-12,24-25,27H,5-7,10,13-23H2;7-8H,6H2,1-5H3;2H,1H2;1H2/t27-,28?;25?,27-;;;/m00.../s1
• InChIKey: SSILSQRBMWJVRP-KTCDWVHISA-N
• XLogP: 14.63
• TPSA: 138.80 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1433.17
LogP ≤ 5	14.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_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 2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;dichloromethane;N-ethyl-N-propan-2-ylpropan-2-amine;prop-2-enoyl chloride?

The IUPAC name of 2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;dichloromethane;N-ethyl-N-propan-2-ylpropan-2-amine;prop-2-enoyl chloride (CID 160923523) is 2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;dichloromethane;N-ethyl-N-propan-2-ylpropan-2-amine;prop-2-enoyl chloride.

What is the SMILES notation for 2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;dichloromethane;N-ethyl-N-propan-2-ylpropan-2-amine;prop-2-enoyl chloride?

The canonical SMILES for 2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;dichloromethane;N-ethyl-N-propan-2-ylpropan-2-amine;prop-2-enoyl chloride is C=CC(=O)Cl.CCN(C(C)C)C(C)C.ClCCl.[C-]#[N+]CC1CCCN(c2nc(OC[C@@H]3CCCN3CC3CC3)nc3c2CCN(c2cccc4ccccc24)C3)C1.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3CC3CC3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C.

What is the InChIKey of 2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;dichloromethane;N-ethyl-N-propan-2-ylpropan-2-amine;prop-2-enoyl chloride?

The InChIKey is SSILSQRBMWJVRP-KTCDWVHISA-N. The full InChI is InChI=1S/C35H41N7O2.C33H40N6O.C8H19N.C3H3ClO.CH2Cl2/c1-3-33(43)42-19-18-41(22-28(42)20-36-2)34-30-15-17-40(32-12-6-9-26-8-4-5-11-29(26)32)23-31(30)37-35(38-34)44-24-27-10-7-16-39(27)21-25-13-14-25;1-34-19-25-7-5-17-39(21-25)32-29-15-18-38(31-12-4-9-26-8-2-3-11-28(26)31)22-30(29)35-33(36-32)40-23-27-10-6-16-37(27)20-24-13-14-24;1-6-9(7(2)3)8(4)5;1-2-3(4)5;2-1-3/h3-6,8-9,11-12,25,27-28H,1,7,10,13-24H2;2-4,8-9,11-12,24-25,27H,5-7,10,13-23H2;7-8H,6H2,1-5H3;2H,1H2;1H2/t27-,28?;25?,27-;;;/m00.../s1.

What are the key properties of 2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;dichloromethane;N-ethyl-N-propan-2-ylpropan-2-amine;prop-2-enoyl chloride?

2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;dichloromethane;N-ethyl-N-propan-2-ylpropan-2-amine;prop-2-enoyl chloride has a molecular weight of 1433.17 g/mol, XLogP of 14.63, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;dichloromethane;N-ethyl-N-propan-2-ylpropan-2-amine;prop-2-enoyl chloride is sourced from PubChem (CID 160923523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).