2-amino-N-(6-aminohexyl)-1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,8-naphthyridine-3-carboxamide

C30H36N8O3 — CID 67079695

IUPAC2-amino-N-(6-aminohexyl)-1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,8-naphthyridine-3-carboxamide
SMILESCCn1c(N)c(C(=O)NCCCCCCN)c(=O)c2ccc(-c3ccc(NC(=O)NCc4cccnc4)cc3)nc21
InChIInChI=1S/C30H36N8O3/c1-2-38-27(32)25(29(40)34-17-6-4-3-5-15-31)26(39)23-13-14-24(37-28(23)38)21-9-11-22(12-10-21)36-30(41)35-19-20-8-7-16-33-18-20/h7-14,16,18H,2-6,15,17,19,31-32H2,1H3,(H,34,40)(H2,35,36,41)
InChIKeyNGGUUHLLPPYGCP-UHFFFAOYSA-N
MW556.67 g/mol
LogP3.63
Rot. Bonds12

About 2-amino-N-(6-aminohexyl)-1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,8-naphthyridine-3-carboxamide

2-amino-N-(6-aminohexyl)-1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,8-naphthyridine-3-carboxamide (PubChem CID 67079695) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 2-amino-N-(6-aminohexyl)-1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-(6-aminohexyl)-1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,8-naphthyridine-3-carboxamide
PubChem CID67079695
Molecular FormulaC30H36N8O3
Molecular Weight556.67 g/mol
Exact Mass556.29
IUPAC Name2-amino-N-(6-aminohexyl)-1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,8-naphthyridine-3-carboxamide
SMILESCCn1c(N)c(C(=O)NCCCCCCN)c(=O)c2ccc(-c3ccc(NC(=O)NCc4cccnc4)cc3)nc21
InChIInChI=1S/C30H36N8O3/c1-2-38-27(32)25(29(40)34-17-6-4-3-5-15-31)26(39)23-13-14-24(37-28(23)38)21-9-11-22(12-10-21)36-30(41)35-19-20-8-7-16-33-18-20/h7-14,16,18H,2-6,15,17,19,31-32H2,1H3,(H,34,40)(H2,35,36,41)
InChIKeyNGGUUHLLPPYGCP-UHFFFAOYSA-N
XLogP3.63
TPSA170.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(6-aminohexyl)-1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 2-amino-N-(6-aminohexyl)-1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,8-naphthyridine-3-carboxamide (CID 67079695) is 2-amino-N-(6-aminohexyl)-1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-(6-aminohexyl)-1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-(6-aminohexyl)-1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,8-naphthyridine-3-carboxamide is CCn1c(N)c(C(=O)NCCCCCCN)c(=O)c2ccc(-c3ccc(NC(=O)NCc4cccnc4)cc3)nc21.
What is the InChIKey of 2-amino-N-(6-aminohexyl)-1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,8-naphthyridine-3-carboxamide?
The InChIKey is NGGUUHLLPPYGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O3/c1-2-38-27(32)25(29(40)34-17-6-4-3-5-15-31)26(39)23-13-14-24(37-28(23)38)21-9-11-22(12-10-21)36-30(41)35-19-20-8-7-16-33-18-20/h7-14,16,18H,2-6,15,17,19,31-32H2,1H3,(H,34,40)(H2,35,36,41).
What are the key properties of 2-amino-N-(6-aminohexyl)-1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,8-naphthyridine-3-carboxamide?
2-amino-N-(6-aminohexyl)-1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,8-naphthyridine-3-carboxamide has a molecular weight of 556.67 g/mol, XLogP of 3.63, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(6-aminohexyl)-1-ethyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 67079695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).