N-[(4-chlorophenyl)methyl]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide

C28H29ClN8O3 — CID 71766813

IUPACN-[(4-chlorophenyl)methyl]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(N4CCn5cnnc5C4)ccnc32)C1
InChIInChI=1S/C28H29ClN8O3/c1-28(2)15-36(16-28)24(38)14-37-25-20(22(7-8-30-25)34-9-10-35-17-32-33-23(35)13-34)11-21(27(37)40)26(39)31-12-18-3-5-19(29)6-4-18/h3-8,11,17H,9-10,12-16H2,1-2H3,(H,31,39)
InChIKeyNDWLRHOHMJACFI-UHFFFAOYSA-N
MW561.05 g/mol
LogP2.46
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide

N-[(4-chlorophenyl)methyl]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 71766813) has the molecular formula C28H29ClN8O3 and a molecular weight of 561.05 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID71766813
Molecular FormulaC28H29ClN8O3
Molecular Weight561.05 g/mol
Exact Mass560.21
IUPAC NameN-[(4-chlorophenyl)methyl]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(N4CCn5cnnc5C4)ccnc32)C1
InChIInChI=1S/C28H29ClN8O3/c1-28(2)15-36(16-28)24(38)14-37-25-20(22(7-8-30-25)34-9-10-35-17-32-33-23(35)13-34)11-21(27(37)40)26(39)31-12-18-3-5-19(29)6-4-18/h3-8,11,17H,9-10,12-16H2,1-2H3,(H,31,39)
InChIKeyNDWLRHOHMJACFI-UHFFFAOYSA-N
XLogP2.46
TPSA118.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.05
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(4-chlorophenyl)methyl]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide (CID 71766813) is N-[(4-chlorophenyl)methyl]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide is CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(N4CCn5cnnc5C4)ccnc32)C1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is NDWLRHOHMJACFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN8O3/c1-28(2)15-36(16-28)24(38)14-37-25-20(22(7-8-30-25)34-9-10-35-17-32-33-23(35)13-34)11-21(27(37)40)26(39)31-12-18-3-5-19(29)6-4-18/h3-8,11,17H,9-10,12-16H2,1-2H3,(H,31,39).
What are the key properties of N-[(4-chlorophenyl)methyl]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
N-[(4-chlorophenyl)methyl]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 561.05 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 71766813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).