N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide

C34H38ClN7O4 — CID 171490427

About N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide

N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide (PubChem CID 171490427) has the molecular formula C34H38ClN7O4 and a molecular weight of 644.18 g/mol. Its IUPAC name is N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide
• PubChem CID: 171490427
• Molecular Formula: C34H38ClN7O4
• Molecular Weight: 644.18 g/mol
• Exact Mass: 643.27
• IUPAC Name: N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide
• SMILES: COc1nc(-c2ccnc(-c3cccc(NC(=O)c4ccc(CNCCCO)cn4)c3C)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C34H38ClN7O4/c1-21-25(5-3-6-27(21)41-33(45)29-10-7-22(18-39-29)17-36-14-4-16-43)32-31(35)26(13-15-38-32)28-11-8-23(34(42-28)46-2)19-37-20-24-9-12-30(44)40-24/h3,5-8,10-11,13,15,18,24,36-37,43H,4,9,12,14,16-17,19-20H2,1-2H3,(H,40,44)(H,41,45)/t24-/m0/s1
• InChIKey: DSDKDTUXQSOBDY-DEOSSOPVSA-N
• XLogP: 4.27
• TPSA: 150.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.18
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide?

The IUPAC name of N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide (CID 171490427) is N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide is COc1nc(-c2ccnc(-c3cccc(NC(=O)c4ccc(CNCCCO)cn4)c3C)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide?

The InChIKey is DSDKDTUXQSOBDY-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H38ClN7O4/c1-21-25(5-3-6-27(21)41-33(45)29-10-7-22(18-39-29)17-36-14-4-16-43)32-31(35)26(13-15-38-32)28-11-8-23(34(42-28)46-2)19-37-20-24-9-12-30(44)40-24/h3,5-8,10-11,13,15,18,24,36-37,43H,4,9,12,14,16-17,19-20H2,1-2H3,(H,40,44)(H,41,45)/t24-/m0/s1.

What are the key properties of N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide?

N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide has a molecular weight of 644.18 g/mol, XLogP of 4.27, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 171490427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).