1-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]phenyl]iminomethyl]piperidine-4-carboxamide

C29H27ClN6O4 — CID 87850436

About 1-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]phenyl]iminomethyl]piperidine-4-carboxamide

1-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]phenyl]iminomethyl]piperidine-4-carboxamide (PubChem CID 87850436) has the molecular formula C29H27ClN6O4 and a molecular weight of 559.03 g/mol. Its IUPAC name is 1-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]phenyl]iminomethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]phenyl]iminomethyl]piperidine-4-carboxamide
• PubChem CID: 87850436
• Molecular Formula: C29H27ClN6O4
• Molecular Weight: 559.03 g/mol
• Exact Mass: 558.18
• IUPAC Name: 1-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]phenyl]iminomethyl]piperidine-4-carboxamide
• SMILES: C#Cc1cc(OC)c(NC(=O)c2ccc(/N=C/N3CCC(C(N)=O)CC3)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
• InChI: InChI=1S/C29H27ClN6O4/c1-3-18-14-23(29(39)34-25-9-6-21(30)16-32-25)26(24(15-18)40-2)35-28(38)20-4-7-22(8-5-20)33-17-36-12-10-19(11-13-36)27(31)37/h1,4-9,14-17,19H,10-13H2,2H3,(H2,31,37)(H,35,38)(H,32,34,39)/b33-17+
• InChIKey: HGKUCAPJKNGOHG-ATZGPIRCSA-N
• XLogP: 4.09
• TPSA: 139.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.03
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]phenyl]iminomethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]phenyl]iminomethyl]piperidine-4-carboxamide (CID 87850436) is 1-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]phenyl]iminomethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]phenyl]iminomethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]phenyl]iminomethyl]piperidine-4-carboxamide is C#Cc1cc(OC)c(NC(=O)c2ccc(/N=C/N3CCC(C(N)=O)CC3)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1.

What is the InChIKey of 1-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]phenyl]iminomethyl]piperidine-4-carboxamide?

The InChIKey is HGKUCAPJKNGOHG-ATZGPIRCSA-N. The full InChI is InChI=1S/C29H27ClN6O4/c1-3-18-14-23(29(39)34-25-9-6-21(30)16-32-25)26(24(15-18)40-2)35-28(38)20-4-7-22(8-5-20)33-17-36-12-10-19(11-13-36)27(31)37/h1,4-9,14-17,19H,10-13H2,2H3,(H2,31,37)(H,35,38)(H,32,34,39)/b33-17+.

What are the key properties of 1-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]phenyl]iminomethyl]piperidine-4-carboxamide?

1-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]phenyl]iminomethyl]piperidine-4-carboxamide has a molecular weight of 559.03 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]phenyl]iminomethyl]piperidine-4-carboxamide is sourced from PubChem (CID 87850436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).