N-[4-(1-bicyclo[1.1.1]pentanylamino)-5-cyano-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

C27H30N8O3 — CID 118036594

About N-[4-(1-bicyclo[1.1.1]pentanylamino)-5-cyano-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

N-[4-(1-bicyclo[1.1.1]pentanylamino)-5-cyano-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 118036594) has the molecular formula C27H30N8O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is N-[4-(1-bicyclo[1.1.1]pentanylamino)-5-cyano-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-(1-bicyclo[1.1.1]pentanylamino)-5-cyano-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• PubChem CID: 118036594
• Molecular Formula: C27H30N8O3
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.24
• IUPAC Name: N-[4-(1-bicyclo[1.1.1]pentanylamino)-5-cyano-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• SMILES: CN1CCN(Cc2cc3c(nc2C=O)N(C(=O)Nc2cc(NC45CC(C4)C5)c(C#N)cn2)CCC3)C(=O)C1
• InChI: InChI=1S/C27H30N8O3/c1-33-5-6-34(24(37)15-33)14-19-7-18-3-2-4-35(25(18)30-22(19)16-36)26(38)31-23-8-21(20(12-28)13-29-23)32-27-9-17(10-27)11-27/h7-8,13,16-17H,2-6,9-11,14-15H2,1H3,(H2,29,31,32,38)
• InChIKey: DTNUTKTZVQGZPZ-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 134.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-bicyclo[1.1.1]pentanylamino)-5-cyano-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The IUPAC name of N-[4-(1-bicyclo[1.1.1]pentanylamino)-5-cyano-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 118036594) is N-[4-(1-bicyclo[1.1.1]pentanylamino)-5-cyano-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

What is the SMILES notation for N-[4-(1-bicyclo[1.1.1]pentanylamino)-5-cyano-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The canonical SMILES for N-[4-(1-bicyclo[1.1.1]pentanylamino)-5-cyano-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is CN1CCN(Cc2cc3c(nc2C=O)N(C(=O)Nc2cc(NC45CC(C4)C5)c(C#N)cn2)CCC3)C(=O)C1.

What is the InChIKey of N-[4-(1-bicyclo[1.1.1]pentanylamino)-5-cyano-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The InChIKey is DTNUTKTZVQGZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3/c1-33-5-6-34(24(37)15-33)14-19-7-18-3-2-4-35(25(18)30-22(19)16-36)26(38)31-23-8-21(20(12-28)13-29-23)32-27-9-17(10-27)11-27/h7-8,13,16-17H,2-6,9-11,14-15H2,1H3,(H2,29,31,32,38).

What are the key properties of N-[4-(1-bicyclo[1.1.1]pentanylamino)-5-cyano-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

N-[4-(1-bicyclo[1.1.1]pentanylamino)-5-cyano-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide has a molecular weight of 514.59 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-bicyclo[1.1.1]pentanylamino)-5-cyano-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 118036594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).