tert-butyl N-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate

C31H37FN4O6S — CID 86654747

IUPACtert-butyl N-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@@H]4CCOC[C@@H]4NC(=O)OC(C)(C)C)nc(-c4ccc(C)s4)c3C2=O)c(OC)c1
InChIInChI=1S/C31H37FN4O6S/c1-17-7-10-24(43-17)27-25-20(15-36(29(25)37)14-18-8-9-19(39-5)13-23(18)40-6)26(32)28(35-27)33-21-11-12-41-16-22(21)34-30(38)42-31(2,3)4/h7-10,13,21-22H,11-12,14-16H2,1-6H3,(H,33,35)(H,34,38)/t21-,22+/m1/s1
InChIKeyNLIVKUPKPWUQSS-YADHBBJMSA-N
MW612.72 g/mol
LogP5.52
Rot. Bonds8

About tert-butyl N-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate

tert-butyl N-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate (PubChem CID 86654747) has the molecular formula C31H37FN4O6S and a molecular weight of 612.72 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate
PubChem CID86654747
Molecular FormulaC31H37FN4O6S
Molecular Weight612.72 g/mol
Exact Mass612.24
IUPAC Nametert-butyl N-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@@H]4CCOC[C@@H]4NC(=O)OC(C)(C)C)nc(-c4ccc(C)s4)c3C2=O)c(OC)c1
InChIInChI=1S/C31H37FN4O6S/c1-17-7-10-24(43-17)27-25-20(15-36(29(25)37)14-18-8-9-19(39-5)13-23(18)40-6)26(32)28(35-27)33-21-11-12-41-16-22(21)34-30(38)42-31(2,3)4/h7-10,13,21-22H,11-12,14-16H2,1-6H3,(H,33,35)(H,34,38)/t21-,22+/m1/s1
InChIKeyNLIVKUPKPWUQSS-YADHBBJMSA-N
XLogP5.52
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate (CID 86654747) is tert-butyl N-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate is COc1ccc(CN2Cc3c(F)c(N[C@@H]4CCOC[C@@H]4NC(=O)OC(C)(C)C)nc(-c4ccc(C)s4)c3C2=O)c(OC)c1.
What is the InChIKey of tert-butyl N-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate?
The InChIKey is NLIVKUPKPWUQSS-YADHBBJMSA-N. The full InChI is InChI=1S/C31H37FN4O6S/c1-17-7-10-24(43-17)27-25-20(15-36(29(25)37)14-18-8-9-19(39-5)13-23(18)40-6)26(32)28(35-27)33-21-11-12-41-16-22(21)34-30(38)42-31(2,3)4/h7-10,13,21-22H,11-12,14-16H2,1-6H3,(H,33,35)(H,34,38)/t21-,22+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate?
tert-butyl N-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate has a molecular weight of 612.72 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate is sourced from PubChem (CID 86654747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).