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

C29H36N8O3S — CID 146320294

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

N-[5-cyano-4-(2-cyclopentylsulfanylethylamino)-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 146320294) has the molecular formula C29H36N8O3S and a molecular weight of 576.73 g/mol. Its IUPAC name is N-[5-cyano-4-(2-cyclopentylsulfanylethylamino)-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-[5-cyano-4-(2-cyclopentylsulfanylethylamino)-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• PubChem CID: 146320294
• Molecular Formula: C29H36N8O3S
• Molecular Weight: 576.73 g/mol
• Exact Mass: 576.26
• IUPAC Name: N-[5-cyano-4-(2-cyclopentylsulfanylethylamino)-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(NCCSC4CCCC4)c(C#N)cn2)CCC3)C(=O)C1
• InChI: InChI=1S/C29H36N8O3S/c1-35-10-11-36(27(39)18-35)17-21-13-20-5-4-9-37(28(20)33-25(21)19-38)29(40)34-26-14-24(22(15-30)16-32-26)31-8-12-41-23-6-2-3-7-23/h13-14,16,19,23H,2-12,17-18H2,1H3,(H2,31,32,34,40)
• InChIKey: QJWIMJPPLAZNFT-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 134.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.73
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-4-(2-cyclopentylsulfanylethylamino)-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-[5-cyano-4-(2-cyclopentylsulfanylethylamino)-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 146320294) is N-[5-cyano-4-(2-cyclopentylsulfanylethylamino)-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-[5-cyano-4-(2-cyclopentylsulfanylethylamino)-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-[5-cyano-4-(2-cyclopentylsulfanylethylamino)-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(NCCSC4CCCC4)c(C#N)cn2)CCC3)C(=O)C1.

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

The InChIKey is QJWIMJPPLAZNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O3S/c1-35-10-11-36(27(39)18-35)17-21-13-20-5-4-9-37(28(20)33-25(21)19-38)29(40)34-26-14-24(22(15-30)16-32-26)31-8-12-41-23-6-2-3-7-23/h13-14,16,19,23H,2-12,17-18H2,1H3,(H2,31,32,34,40).

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

N-[5-cyano-4-(2-cyclopentylsulfanylethylamino)-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 576.73 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-4-(2-cyclopentylsulfanylethylamino)-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 146320294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).