N-[[2-[6-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

C31H30N4O5S — CID 170544579

IUPACN-[[2-[6-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESC[C@@H]1CC(c2cccc(-c3ccc4cnc(CNC(=O)c5ccc6c(c5)S(=O)(=O)CCOC6)cc4n3)n2)=C[C@H](C)O1
InChIInChI=1S/C31H30N4O5S/c1-19-12-24(13-20(2)40-19)26-4-3-5-27(34-26)28-9-8-22-16-32-25(15-29(22)35-28)17-33-31(36)21-6-7-23-18-39-10-11-41(37,38)30(23)14-21/h3-9,12,14-16,19-20H,10-11,13,17-18H2,1-2H3,(H,33,36)/t19-,20+/m0/s1
InChIKeyODEQEURZIXOXDE-VQTJNVASSA-N
MW570.67 g/mol
LogP4.51
Rot. Bonds5

About N-[[2-[6-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

N-[[2-[6-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170544579) has the molecular formula C31H30N4O5S and a molecular weight of 570.67 g/mol. Its IUPAC name is N-[[2-[6-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

Compound NameN-[[2-[6-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
PubChem CID170544579
Molecular FormulaC31H30N4O5S
Molecular Weight570.67 g/mol
Exact Mass570.19
IUPAC NameN-[[2-[6-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESC[C@@H]1CC(c2cccc(-c3ccc4cnc(CNC(=O)c5ccc6c(c5)S(=O)(=O)CCOC6)cc4n3)n2)=C[C@H](C)O1
InChIInChI=1S/C31H30N4O5S/c1-19-12-24(13-20(2)40-19)26-4-3-5-27(34-26)28-9-8-22-16-32-25(15-29(22)35-28)17-33-31(36)21-6-7-23-18-39-10-11-41(37,38)30(23)14-21/h3-9,12,14-16,19-20H,10-11,13,17-18H2,1-2H3,(H,33,36)/t19-,20+/m0/s1
InChIKeyODEQEURZIXOXDE-VQTJNVASSA-N
XLogP4.51
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[2-[6-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide with MolForge

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Related Compounds

N-[[2-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544710
N-[[2-[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545210
N-[[2-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544825
N-[[2-(5-cyclopropyloxy-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544845
N-[[2-[6-[methyl-[(1R)-1-(oxetan-3-yl)ethyl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544849
N-[[2-(7,8-dimethyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544666
N-[[2-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544691
N-[[2-[6-[[(2S)-2-methoxypropyl]-methylamino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544777
N-[[2-[6-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545068
N-[[2-[2-(difluoromethoxy)phenyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545164
N-[[2-(1,6-dimethyl-2-oxo-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544999
N-[[2-(4-chloro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544774

Frequently Asked Questions

What is the IUPAC name of N-[[2-[6-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The IUPAC name of N-[[2-[6-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170544579) is N-[[2-[6-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.
What is the SMILES notation for N-[[2-[6-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The canonical SMILES for N-[[2-[6-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is C[C@@H]1CC(c2cccc(-c3ccc4cnc(CNC(=O)c5ccc6c(c5)S(=O)(=O)CCOC6)cc4n3)n2)=C[C@H](C)O1.
What is the InChIKey of N-[[2-[6-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The InChIKey is ODEQEURZIXOXDE-VQTJNVASSA-N. The full InChI is InChI=1S/C31H30N4O5S/c1-19-12-24(13-20(2)40-19)26-4-3-5-27(34-26)28-9-8-22-16-32-25(15-29(22)35-28)17-33-31(36)21-6-7-23-18-39-10-11-41(37,38)30(23)14-21/h3-9,12,14-16,19-20H,10-11,13,17-18H2,1-2H3,(H,33,36)/t19-,20+/m0/s1.
What are the key properties of N-[[2-[6-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
N-[[2-[6-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 570.67 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[6-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170544579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).