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

C29H36N8O4 — CID 118036489

About N-[4-(1-bicyclo[1.1.1]pentanylamino)-5-cyano-2-pyridinyl]-7-(dimethoxymethyl)-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-(dimethoxymethyl)-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 118036489) has the molecular formula C29H36N8O4 and a molecular weight of 560.66 g/mol. Its IUPAC name is N-[4-(1-bicyclo[1.1.1]pentanylamino)-5-cyano-2-pyridinyl]-7-(dimethoxymethyl)-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-(dimethoxymethyl)-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• PubChem CID: 118036489
• Molecular Formula: C29H36N8O4
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.29
• IUPAC Name: N-[4-(1-bicyclo[1.1.1]pentanylamino)-5-cyano-2-pyridinyl]-7-(dimethoxymethyl)-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• SMILES: COC(OC)c1nc2c(cc1CN1CCN(C)CC1=O)CCCN2C(=O)Nc1cc(NC23CC(C2)C3)c(C#N)cn1
• InChI: InChI=1S/C29H36N8O4/c1-35-7-8-36(24(38)17-35)16-20-9-19-5-4-6-37(26(19)33-25(20)27(40-2)41-3)28(39)32-23-10-22(21(14-30)15-31-23)34-29-11-18(12-29)13-29/h9-10,15,18,27H,4-8,11-13,16-17H2,1-3H3,(H2,31,32,34,39)
• InChIKey: WLJLUATXDFXBAT-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 135.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-(dimethoxymethyl)-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-(dimethoxymethyl)-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 118036489) is N-[4-(1-bicyclo[1.1.1]pentanylamino)-5-cyano-2-pyridinyl]-7-(dimethoxymethyl)-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-(dimethoxymethyl)-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-(dimethoxymethyl)-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is COC(OC)c1nc2c(cc1CN1CCN(C)CC1=O)CCCN2C(=O)Nc1cc(NC23CC(C2)C3)c(C#N)cn1.

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

The InChIKey is WLJLUATXDFXBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O4/c1-35-7-8-36(24(38)17-35)16-20-9-19-5-4-6-37(26(19)33-25(20)27(40-2)41-3)28(39)32-23-10-22(21(14-30)15-31-23)34-29-11-18(12-29)13-29/h9-10,15,18,27H,4-8,11-13,16-17H2,1-3H3,(H2,31,32,34,39).

What are the key properties of N-[4-(1-bicyclo[1.1.1]pentanylamino)-5-cyano-2-pyridinyl]-7-(dimethoxymethyl)-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-(dimethoxymethyl)-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide has a molecular weight of 560.66 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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-(dimethoxymethyl)-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 118036489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).