N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxypyridine-2-carboxamide

C36H40ClN7O5 — CID 171490196

About N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxypyridine-2-carboxamide

N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxypyridine-2-carboxamide (PubChem CID 171490196) has the molecular formula C36H40ClN7O5 and a molecular weight of 686.21 g/mol. Its IUPAC name is N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxypyridine-2-carboxamide
• PubChem CID: 171490196
• Molecular Formula: C36H40ClN7O5
• Molecular Weight: 686.21 g/mol
• Exact Mass: 685.28
• IUPAC Name: N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxypyridine-2-carboxamide
• SMILES: COc1cnc(C(=O)Nc2cccc(-c3nccc(-c4ccc(CNCC5CCC(=O)N5)c(OC)n4)c3Cl)c2C)cc1CN1CCC(O)C1
• InChI: InChI=1S/C36H40ClN7O5/c1-21-26(5-4-6-28(21)42-35(47)30-15-23(31(48-2)18-40-30)19-44-14-12-25(45)20-44)34-33(37)27(11-13-39-34)29-9-7-22(36(43-29)49-3)16-38-17-24-8-10-32(46)41-24/h4-7,9,11,13,15,18,24-25,38,45H,8,10,12,14,16-17,19-20H2,1-3H3,(H,41,46)(H,42,47)
• InChIKey: CWGWBFXCAUJAAO-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 150.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.21
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxypyridine-2-carboxamide?

The IUPAC name of N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxypyridine-2-carboxamide (CID 171490196) is N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxypyridine-2-carboxamide.

What is the SMILES notation for N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxypyridine-2-carboxamide?

The canonical SMILES for N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxypyridine-2-carboxamide is COc1cnc(C(=O)Nc2cccc(-c3nccc(-c4ccc(CNCC5CCC(=O)N5)c(OC)n4)c3Cl)c2C)cc1CN1CCC(O)C1.

What is the InChIKey of N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxypyridine-2-carboxamide?

The InChIKey is CWGWBFXCAUJAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN7O5/c1-21-26(5-4-6-28(21)42-35(47)30-15-23(31(48-2)18-40-30)19-44-14-12-25(45)20-44)34-33(37)27(11-13-39-34)29-9-7-22(36(43-29)49-3)16-38-17-24-8-10-32(46)41-24/h4-7,9,11,13,15,18,24-25,38,45H,8,10,12,14,16-17,19-20H2,1-3H3,(H,41,46)(H,42,47).

What are the key properties of N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxypyridine-2-carboxamide?

N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxypyridine-2-carboxamide has a molecular weight of 686.21 g/mol, XLogP of 4.37, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 171490196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).