tert-butyl N-[2-(acetamidomethyl)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C24H33N5O7S — CID 123732478

IUPACtert-butyl N-[2-(acetamidomethyl)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCOc1nn2c(c1S(=O)(=O)N1CC(CNC(C)=O)Oc3ccc(NC(=O)OC(C)(C)C)cc31)CCCC2
InChIInChI=1S/C24H33N5O7S/c1-15(30)25-13-17-14-29(37(32,33)21-18-8-6-7-11-28(18)27-22(21)34-5)19-12-16(9-10-20(19)35-17)26-23(31)36-24(2,3)4/h9-10,12,17H,6-8,11,13-14H2,1-5H3,(H,25,30)(H,26,31)
InChIKeyCJZGXCHJCCQAIS-UHFFFAOYSA-N
MW535.62 g/mol
LogP2.67
Rot. Bonds6

About tert-butyl N-[2-(acetamidomethyl)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[2-(acetamidomethyl)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 123732478) has the molecular formula C24H33N5O7S and a molecular weight of 535.62 g/mol. Its IUPAC name is tert-butyl N-[2-(acetamidomethyl)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(acetamidomethyl)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID123732478
Molecular FormulaC24H33N5O7S
Molecular Weight535.62 g/mol
Exact Mass535.21
IUPAC Nametert-butyl N-[2-(acetamidomethyl)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCOc1nn2c(c1S(=O)(=O)N1CC(CNC(C)=O)Oc3ccc(NC(=O)OC(C)(C)C)cc31)CCCC2
InChIInChI=1S/C24H33N5O7S/c1-15(30)25-13-17-14-29(37(32,33)21-18-8-6-7-11-28(18)27-22(21)34-5)19-12-16(9-10-20(19)35-17)26-23(31)36-24(2,3)4/h9-10,12,17H,6-8,11,13-14H2,1-5H3,(H,25,30)(H,26,31)
InChIKeyCJZGXCHJCCQAIS-UHFFFAOYSA-N
XLogP2.67
TPSA141.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-(acetamidomethyl)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(acetamidomethyl)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(acetamidomethyl)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 123732478) is tert-butyl N-[2-(acetamidomethyl)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(acetamidomethyl)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(acetamidomethyl)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is COc1nn2c(c1S(=O)(=O)N1CC(CNC(C)=O)Oc3ccc(NC(=O)OC(C)(C)C)cc31)CCCC2.
What is the InChIKey of tert-butyl N-[2-(acetamidomethyl)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is CJZGXCHJCCQAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O7S/c1-15(30)25-13-17-14-29(37(32,33)21-18-8-6-7-11-28(18)27-22(21)34-5)19-12-16(9-10-20(19)35-17)26-23(31)36-24(2,3)4/h9-10,12,17H,6-8,11,13-14H2,1-5H3,(H,25,30)(H,26,31).
What are the key properties of tert-butyl N-[2-(acetamidomethyl)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
tert-butyl N-[2-(acetamidomethyl)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 535.62 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(acetamidomethyl)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 123732478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).