N-[3-(7-amino-1-cyclopentyl-5-methyl-2-oxo-1,6-naphthyridin-3-yl)-7-methoxy-3H-azepin-6-yl]methanesulfonamide

C22H27N5O4S — CID 144797833

IUPACN-[3-(7-amino-1-cyclopentyl-5-methyl-2-oxo-1,6-naphthyridin-3-yl)-7-methoxy-3H-azepin-6-yl]methanesulfonamide
SMILESCOC1=C(NS(C)(=O)=O)C=CC(c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)C=N1
InChIInChI=1S/C22H27N5O4S/c1-13-16-10-17(14-8-9-18(26-32(3,29)30)21(31-2)24-12-14)22(28)27(15-6-4-5-7-15)19(16)11-20(23)25-13/h8-12,14-15,26H,4-7H2,1-3H3,(H2,23,25)
InChIKeyDGTHANAITJBSEE-UHFFFAOYSA-N
MW457.56 g/mol
LogP2.49
Rot. Bonds5

About N-[3-(7-amino-1-cyclopentyl-5-methyl-2-oxo-1,6-naphthyridin-3-yl)-7-methoxy-3H-azepin-6-yl]methanesulfonamide

N-[3-(7-amino-1-cyclopentyl-5-methyl-2-oxo-1,6-naphthyridin-3-yl)-7-methoxy-3H-azepin-6-yl]methanesulfonamide (PubChem CID 144797833) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[3-(7-amino-1-cyclopentyl-5-methyl-2-oxo-1,6-naphthyridin-3-yl)-7-methoxy-3H-azepin-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(7-amino-1-cyclopentyl-5-methyl-2-oxo-1,6-naphthyridin-3-yl)-7-methoxy-3H-azepin-6-yl]methanesulfonamide
PubChem CID144797833
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC NameN-[3-(7-amino-1-cyclopentyl-5-methyl-2-oxo-1,6-naphthyridin-3-yl)-7-methoxy-3H-azepin-6-yl]methanesulfonamide
SMILESCOC1=C(NS(C)(=O)=O)C=CC(c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)C=N1
InChIInChI=1S/C22H27N5O4S/c1-13-16-10-17(14-8-9-18(26-32(3,29)30)21(31-2)24-12-14)22(28)27(15-6-4-5-7-15)19(16)11-20(23)25-13/h8-12,14-15,26H,4-7H2,1-3H3,(H2,23,25)
InChIKeyDGTHANAITJBSEE-UHFFFAOYSA-N
XLogP2.49
TPSA128.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-dicyclohexyl-2,6-dioxopyrimidin-4-yl)methanesulfonamide
CID 142628357
2-amino-8-cyclopentyl-6-(2-methoxypyrimidin-5-yl)-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 59259015
2-amino-6-bromo-8-cyclobutyl-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 67240606
2-amino-8-cyclohexyl-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 70304240
3-amino-1-cyclopentyl-4,6-dimethylpyridin-2-one
CID 82466701
7-chloro-1-cyclohexyl-4-methylquinazolin-2-one
CID 159258244
4-cyclopentyl-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 121117404
1-(1-cyclooctylpiperidin-4-yl)-3-methylquinoxalin-2-one
CID 118919117
2-amino-6-bromo-8-cyclopropyl-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 71131657
1-cyclopentyl-3-methyl-6-(2-methyl-4-methylsulfonylanilino)imidazo[4,5-c]pyridin-2-one
CID 163219972
N-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide
CID 22434010
6-chloro-1-cyclopropyl-4-methyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridine
CID 162736463

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-amino-1-cyclopentyl-5-methyl-2-oxo-1,6-naphthyridin-3-yl)-7-methoxy-3H-azepin-6-yl]methanesulfonamide?
The IUPAC name of N-[3-(7-amino-1-cyclopentyl-5-methyl-2-oxo-1,6-naphthyridin-3-yl)-7-methoxy-3H-azepin-6-yl]methanesulfonamide (CID 144797833) is N-[3-(7-amino-1-cyclopentyl-5-methyl-2-oxo-1,6-naphthyridin-3-yl)-7-methoxy-3H-azepin-6-yl]methanesulfonamide.
What is the SMILES notation for N-[3-(7-amino-1-cyclopentyl-5-methyl-2-oxo-1,6-naphthyridin-3-yl)-7-methoxy-3H-azepin-6-yl]methanesulfonamide?
The canonical SMILES for N-[3-(7-amino-1-cyclopentyl-5-methyl-2-oxo-1,6-naphthyridin-3-yl)-7-methoxy-3H-azepin-6-yl]methanesulfonamide is COC1=C(NS(C)(=O)=O)C=CC(c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)C=N1.
What is the InChIKey of N-[3-(7-amino-1-cyclopentyl-5-methyl-2-oxo-1,6-naphthyridin-3-yl)-7-methoxy-3H-azepin-6-yl]methanesulfonamide?
The InChIKey is DGTHANAITJBSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-13-16-10-17(14-8-9-18(26-32(3,29)30)21(31-2)24-12-14)22(28)27(15-6-4-5-7-15)19(16)11-20(23)25-13/h8-12,14-15,26H,4-7H2,1-3H3,(H2,23,25).
What are the key properties of N-[3-(7-amino-1-cyclopentyl-5-methyl-2-oxo-1,6-naphthyridin-3-yl)-7-methoxy-3H-azepin-6-yl]methanesulfonamide?
N-[3-(7-amino-1-cyclopentyl-5-methyl-2-oxo-1,6-naphthyridin-3-yl)-7-methoxy-3H-azepin-6-yl]methanesulfonamide has a molecular weight of 457.56 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-amino-1-cyclopentyl-5-methyl-2-oxo-1,6-naphthyridin-3-yl)-7-methoxy-3H-azepin-6-yl]methanesulfonamide is sourced from PubChem (CID 144797833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).