N-[(4-chlorophenyl)methyl]-1-[2-[1-(1-ethylpyrazol-3-yl)ethylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide

C25H25ClN6O3 — CID 71766673

IUPACN-[(4-chlorophenyl)methyl]-1-[2-[1-(1-ethylpyrazol-3-yl)ethylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCCn1ccc(C(C)NC(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cccnc32)n1
InChIInChI=1S/C25H25ClN6O3/c1-3-31-12-10-21(30-31)16(2)29-22(33)15-32-23-18(5-4-11-27-23)13-20(25(32)35)24(34)28-14-17-6-8-19(26)9-7-17/h4-13,16H,3,14-15H2,1-2H3,(H,28,34)(H,29,33)
InChIKeyKKNUPNSZXUJCHA-UHFFFAOYSA-N
MW492.97 g/mol
LogP3.07
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-1-[2-[1-(1-ethylpyrazol-3-yl)ethylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide

N-[(4-chlorophenyl)methyl]-1-[2-[1-(1-ethylpyrazol-3-yl)ethylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 71766673) has the molecular formula C25H25ClN6O3 and a molecular weight of 492.97 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-[2-[1-(1-ethylpyrazol-3-yl)ethylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-[2-[1-(1-ethylpyrazol-3-yl)ethylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID71766673
Molecular FormulaC25H25ClN6O3
Molecular Weight492.97 g/mol
Exact Mass492.17
IUPAC NameN-[(4-chlorophenyl)methyl]-1-[2-[1-(1-ethylpyrazol-3-yl)ethylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCCn1ccc(C(C)NC(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cccnc32)n1
InChIInChI=1S/C25H25ClN6O3/c1-3-31-12-10-21(30-31)16(2)29-22(33)15-32-23-18(5-4-11-27-23)13-20(25(32)35)24(34)28-14-17-6-8-19(26)9-7-17/h4-13,16H,3,14-15H2,1-2H3,(H,28,34)(H,29,33)
InChIKeyKKNUPNSZXUJCHA-UHFFFAOYSA-N
XLogP3.07
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.97
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-[1-(1-ethylpyrazol-3-yl)ethylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-[1-(1-ethylpyrazol-3-yl)ethylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide (CID 71766673) is N-[(4-chlorophenyl)methyl]-1-[2-[1-(1-ethylpyrazol-3-yl)ethylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-[2-[1-(1-ethylpyrazol-3-yl)ethylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-[2-[1-(1-ethylpyrazol-3-yl)ethylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide is CCn1ccc(C(C)NC(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cccnc32)n1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-[2-[1-(1-ethylpyrazol-3-yl)ethylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is KKNUPNSZXUJCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O3/c1-3-31-12-10-21(30-31)16(2)29-22(33)15-32-23-18(5-4-11-27-23)13-20(25(32)35)24(34)28-14-17-6-8-19(26)9-7-17/h4-13,16H,3,14-15H2,1-2H3,(H,28,34)(H,29,33).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-[2-[1-(1-ethylpyrazol-3-yl)ethylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
N-[(4-chlorophenyl)methyl]-1-[2-[1-(1-ethylpyrazol-3-yl)ethylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 492.97 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-[2-[1-(1-ethylpyrazol-3-yl)ethylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 71766673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).