N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxy-2-nitrosobenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

C33H34N6O5 — CID 88583356

About N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxy-2-nitrosobenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxy-2-nitrosobenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 88583356) has the molecular formula C33H34N6O5 and a molecular weight of 594.67 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxy-2-nitrosobenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxy-2-nitrosobenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
• PubChem CID: 88583356
• Molecular Formula: C33H34N6O5
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.26
• IUPAC Name: N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxy-2-nitrosobenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
• SMILES: COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)cn3)CC2)c(N=O)c1
• InChI: InChI=1S/C33H34N6O5/c1-44-27-7-8-28(30(18-27)37-43)31(40)24-10-16-39(17-11-24)33(42)29-9-6-25(20-35-29)32(41)36-26-12-14-38(15-13-26)21-23-4-2-22(19-34)3-5-23/h2-9,18,20,24,26H,10-17,21H2,1H3,(H,36,41)
• InChIKey: MKAGVIVLVPAQSR-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 145.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxy-2-nitrosobenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?

The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxy-2-nitrosobenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (CID 88583356) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxy-2-nitrosobenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxy-2-nitrosobenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?

The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxy-2-nitrosobenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)cn3)CC2)c(N=O)c1.

What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxy-2-nitrosobenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?

The InChIKey is MKAGVIVLVPAQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O5/c1-44-27-7-8-28(30(18-27)37-43)31(40)24-10-16-39(17-11-24)33(42)29-9-6-25(20-35-29)32(41)36-26-12-14-38(15-13-26)21-23-4-2-22(19-34)3-5-23/h2-9,18,20,24,26H,10-17,21H2,1H3,(H,36,41).

What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxy-2-nitrosobenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxy-2-nitrosobenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 594.67 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxy-2-nitrosobenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 88583356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).