(5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C37H42Cl2N8O3 — CID 175347834

About (5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 175347834) has the molecular formula C37H42Cl2N8O3 and a molecular weight of 717.70 g/mol. Its IUPAC name is (5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 175347834
• Molecular Formula: C37H42Cl2N8O3
• Molecular Weight: 717.70 g/mol
• Exact Mass: 716.28
• IUPAC Name: (5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(C2(c3ccc4c(n3)N(C)CC[C@@H]4NC[C@@H]3CCC(=O)N3)C=CC=C(c3ccccc3Cl)C2Cl)cnc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C37H42Cl2N8O3/c1-47-17-15-28(41-19-23-10-14-33(49)44-23)26-11-12-30(45-35(26)47)37(16-5-7-25(34(37)39)24-6-3-4-8-27(24)38)31-21-42-29(36(46-31)50-2)20-40-18-22-9-13-32(48)43-22/h3-8,11-12,16,21-23,28,34,40-41H,9-10,13-15,17-20H2,1-2H3,(H,43,48)(H,44,49)/t22-,23-,28-,34?,37?/m0/s1
• InChIKey: VHYNWQNQRXYRQN-JPVMWCLHSA-N
• XLogP: 4.20
• TPSA: 133.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.70
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 175347834) is (5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(C2(c3ccc4c(n3)N(C)CC[C@@H]4NC[C@@H]3CCC(=O)N3)C=CC=C(c3ccccc3Cl)C2Cl)cnc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of (5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is VHYNWQNQRXYRQN-JPVMWCLHSA-N. The full InChI is InChI=1S/C37H42Cl2N8O3/c1-47-17-15-28(41-19-23-10-14-33(49)44-23)26-11-12-30(45-35(26)47)37(16-5-7-25(34(37)39)24-6-3-4-8-27(24)38)31-21-42-29(36(46-31)50-2)20-40-18-22-9-13-32(48)43-22/h3-8,11-12,16,21-23,28,34,40-41H,9-10,13-15,17-20H2,1-2H3,(H,43,48)(H,44,49)/t22-,23-,28-,34?,37?/m0/s1.

What are the key properties of (5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 717.70 g/mol, XLogP of 4.20, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[5-[6-chloro-5-(2-chlorophenyl)-1-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]cyclohexa-2,4-dien-1-yl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 175347834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).