tert-butyl N-[4-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-4-methylpentyl]-N-methylcarbamate

C32H44N6O6S — CID 166513943

IUPACtert-butyl N-[4-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-4-methylpentyl]-N-methylcarbamate
SMILESCN(CCCC(C)(C)S(=O)(=O)C1(CN2CCc3c(C(=O)NCc4ccc(C#N)cc4)nn(C)c3C2=O)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H44N6O6S/c1-30(2,3)44-29(41)36(6)17-8-14-31(4,5)45(42,43)32(15-16-32)21-38-18-13-24-25(35-37(7)26(24)28(38)40)27(39)34-20-23-11-9-22(19-33)10-12-23/h9-12H,8,13-18,20-21H2,1-7H3,(H,34,39)
InChIKeyISDNKWJWFKQETK-UHFFFAOYSA-N
MW640.81 g/mol
LogP3.59
Rot. Bonds11

About tert-butyl N-[4-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-4-methylpentyl]-N-methylcarbamate

tert-butyl N-[4-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-4-methylpentyl]-N-methylcarbamate (PubChem CID 166513943) has the molecular formula C32H44N6O6S and a molecular weight of 640.81 g/mol. Its IUPAC name is tert-butyl N-[4-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-4-methylpentyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-4-methylpentyl]-N-methylcarbamate
PubChem CID166513943
Molecular FormulaC32H44N6O6S
Molecular Weight640.81 g/mol
Exact Mass640.30
IUPAC Nametert-butyl N-[4-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-4-methylpentyl]-N-methylcarbamate
SMILESCN(CCCC(C)(C)S(=O)(=O)C1(CN2CCc3c(C(=O)NCc4ccc(C#N)cc4)nn(C)c3C2=O)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H44N6O6S/c1-30(2,3)44-29(41)36(6)17-8-14-31(4,5)45(42,43)32(15-16-32)21-38-18-13-24-25(35-37(7)26(24)28(38)40)27(39)34-20-23-11-9-22(19-33)10-12-23/h9-12H,8,13-18,20-21H2,1-7H3,(H,34,39)
InChIKeyISDNKWJWFKQETK-UHFFFAOYSA-N
XLogP3.59
TPSA154.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.81
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-4-methylpentyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-4-methylpentyl]-N-methylcarbamate (CID 166513943) is tert-butyl N-[4-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-4-methylpentyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-4-methylpentyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-4-methylpentyl]-N-methylcarbamate is CN(CCCC(C)(C)S(=O)(=O)C1(CN2CCc3c(C(=O)NCc4ccc(C#N)cc4)nn(C)c3C2=O)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-4-methylpentyl]-N-methylcarbamate?
The InChIKey is ISDNKWJWFKQETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O6S/c1-30(2,3)44-29(41)36(6)17-8-14-31(4,5)45(42,43)32(15-16-32)21-38-18-13-24-25(35-37(7)26(24)28(38)40)27(39)34-20-23-11-9-22(19-33)10-12-23/h9-12H,8,13-18,20-21H2,1-7H3,(H,34,39).
What are the key properties of tert-butyl N-[4-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-4-methylpentyl]-N-methylcarbamate?
tert-butyl N-[4-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-4-methylpentyl]-N-methylcarbamate has a molecular weight of 640.81 g/mol, XLogP of 3.59, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-4-methylpentyl]-N-methylcarbamate is sourced from PubChem (CID 166513943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).