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

C29H29N5O5S — CID 170545029

IUPACN-[[2-[7-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESCOCc1ccc2c(n1)N(c1ccc3cnc(CNC(=O)c4ccc5c(c4)S(=O)(=O)CCOC5)cc3n1)CCC2
InChIInChI=1S/C29H29N5O5S/c1-38-18-23-8-6-19-3-2-10-34(28(19)32-23)27-9-7-21-15-30-24(14-25(21)33-27)16-31-29(35)20-4-5-22-17-39-11-12-40(36,37)26(22)13-20/h4-9,13-15H,2-3,10-12,16-18H2,1H3,(H,31,35)
InChIKeyMYIBLZXVSLZHAP-UHFFFAOYSA-N
MW559.65 g/mol
LogP3.49
Rot. Bonds6

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

N-[[2-[7-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170545029) has the molecular formula C29H29N5O5S and a molecular weight of 559.65 g/mol. Its IUPAC name is N-[[2-[7-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

Compound NameN-[[2-[7-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
PubChem CID170545029
Molecular FormulaC29H29N5O5S
Molecular Weight559.65 g/mol
Exact Mass559.19
IUPAC NameN-[[2-[7-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESCOCc1ccc2c(n1)N(c1ccc3cnc(CNC(=O)c4ccc5c(c4)S(=O)(=O)CCOC5)cc3n1)CCC2
InChIInChI=1S/C29H29N5O5S/c1-38-18-23-8-6-19-3-2-10-34(28(19)32-23)27-9-7-21-15-30-24(14-25(21)33-27)16-31-29(35)20-4-5-22-17-39-11-12-40(36,37)26(22)13-20/h4-9,13-15H,2-3,10-12,16-18H2,1H3,(H,31,35)
InChIKeyMYIBLZXVSLZHAP-UHFFFAOYSA-N
XLogP3.49
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.65
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[[2-[7-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-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-fluoro-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544538
N-[[2-(5-methyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544707
N-[[2-(6-fluoro-5-methoxy-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544875
N-[[2-(6-cyclopropyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544586
N-[[2-(5-chloro-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545145
N-[[2-(8-fluoro-5-methoxy-3,4-dihydro-2H-quinolin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545156
N-[[2-[5-(difluoromethoxy)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545046
N-[[2-(4,4-dimethyl-2,3-dihydro-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544821
N-[[2-[7-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544705
N-[[2-(7-cyclobutyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545048
N-[[2-[6-(1-methylcyclopropyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544953
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

Frequently Asked Questions

What is the IUPAC name of N-[[2-[7-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The IUPAC name of N-[[2-[7-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170545029) is N-[[2-[7-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-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-[7-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The canonical SMILES for N-[[2-[7-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is COCc1ccc2c(n1)N(c1ccc3cnc(CNC(=O)c4ccc5c(c4)S(=O)(=O)CCOC5)cc3n1)CCC2.
What is the InChIKey of N-[[2-[7-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The InChIKey is MYIBLZXVSLZHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5S/c1-38-18-23-8-6-19-3-2-10-34(28(19)32-23)27-9-7-21-15-30-24(14-25(21)33-27)16-31-29(35)20-4-5-22-17-39-11-12-40(36,37)26(22)13-20/h4-9,13-15H,2-3,10-12,16-18H2,1H3,(H,31,35).
What are the key properties of N-[[2-[7-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
N-[[2-[7-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 559.65 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[7-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170545029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).