N-[4-[[(Z)-5-amino-3-oxohex-4-enyl]carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide

C30H29N5O3 — CID 177320068

About N-[4-[[(Z)-5-amino-3-oxohex-4-enyl]carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide

N-[4-[[(Z)-5-amino-3-oxohex-4-enyl]carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide (PubChem CID 177320068) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is N-[4-[[(Z)-5-amino-3-oxohex-4-enyl]carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[(Z)-5-amino-3-oxohex-4-enyl]carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide
• PubChem CID: 177320068
• Molecular Formula: C30H29N5O3
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.23
• IUPAC Name: N-[4-[[(Z)-5-amino-3-oxohex-4-enyl]carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide
• SMILES: C/C(N)=C/C(=O)CCNC(=O)c1ccc(NC(=O)c2cc(-c3cccnc3)nc3c(C)cc(C)cc23)cc1
• InChI: InChI=1S/C30H29N5O3/c1-18-13-19(2)28-25(14-18)26(16-27(35-28)22-5-4-11-32-17-22)30(38)34-23-8-6-21(7-9-23)29(37)33-12-10-24(36)15-20(3)31/h4-9,11,13-17H,10,12,31H2,1-3H3,(H,33,37)(H,34,38)/b20-15-
• InChIKey: RGMCSQWXPMFLFV-HKWRFOASSA-N
• XLogP: 4.72
• TPSA: 127.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(Z)-5-amino-3-oxohex-4-enyl]carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide?

The IUPAC name of N-[4-[[(Z)-5-amino-3-oxohex-4-enyl]carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide (CID 177320068) is N-[4-[[(Z)-5-amino-3-oxohex-4-enyl]carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide.

What is the SMILES notation for N-[4-[[(Z)-5-amino-3-oxohex-4-enyl]carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide?

The canonical SMILES for N-[4-[[(Z)-5-amino-3-oxohex-4-enyl]carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide is C/C(N)=C/C(=O)CCNC(=O)c1ccc(NC(=O)c2cc(-c3cccnc3)nc3c(C)cc(C)cc23)cc1.

What is the InChIKey of N-[4-[[(Z)-5-amino-3-oxohex-4-enyl]carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide?

The InChIKey is RGMCSQWXPMFLFV-HKWRFOASSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-18-13-19(2)28-25(14-18)26(16-27(35-28)22-5-4-11-32-17-22)30(38)34-23-8-6-21(7-9-23)29(37)33-12-10-24(36)15-20(3)31/h4-9,11,13-17H,10,12,31H2,1-3H3,(H,33,37)(H,34,38)/b20-15-.

What are the key properties of N-[4-[[(Z)-5-amino-3-oxohex-4-enyl]carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide?

N-[4-[[(Z)-5-amino-3-oxohex-4-enyl]carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide has a molecular weight of 507.59 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(Z)-5-amino-3-oxohex-4-enyl]carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide is sourced from PubChem (CID 177320068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).