tert-butyl N-[(6S)-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]carbamate

C26H28N4O5 — CID 170713653

IUPACtert-butyl N-[(6S)-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]carbamate
SMILESCOc1cccc(C(=O)c2ccc(N3C(=O)c4c(NC(=O)OC(C)(C)C)cnn4C[C@@H]3C)cc2)c1
InChIInChI=1S/C26H28N4O5/c1-16-15-29-22(21(14-27-29)28-25(33)35-26(2,3)4)24(32)30(16)19-11-9-17(10-12-19)23(31)18-7-6-8-20(13-18)34-5/h6-14,16H,15H2,1-5H3,(H,28,33)/t16-/m0/s1
InChIKeyJIRSVNUWUSTRRE-INIZCTEOSA-N
MW476.53 g/mol
LogP4.52
Rot. Bonds5

About tert-butyl N-[(6S)-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]carbamate

tert-butyl N-[(6S)-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]carbamate (PubChem CID 170713653) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is tert-butyl N-[(6S)-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6S)-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]carbamate
PubChem CID170713653
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Nametert-butyl N-[(6S)-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]carbamate
SMILESCOc1cccc(C(=O)c2ccc(N3C(=O)c4c(NC(=O)OC(C)(C)C)cnn4C[C@@H]3C)cc2)c1
InChIInChI=1S/C26H28N4O5/c1-16-15-29-22(21(14-27-29)28-25(33)35-26(2,3)4)24(32)30(16)19-11-9-17(10-12-19)23(31)18-7-6-8-20(13-18)34-5/h6-14,16H,15H2,1-5H3,(H,28,33)/t16-/m0/s1
InChIKeyJIRSVNUWUSTRRE-INIZCTEOSA-N
XLogP4.52
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6S)-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(6S)-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]carbamate (CID 170713653) is tert-butyl N-[(6S)-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(6S)-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6S)-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]carbamate is COc1cccc(C(=O)c2ccc(N3C(=O)c4c(NC(=O)OC(C)(C)C)cnn4C[C@@H]3C)cc2)c1.
What is the InChIKey of tert-butyl N-[(6S)-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]carbamate?
The InChIKey is JIRSVNUWUSTRRE-INIZCTEOSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-16-15-29-22(21(14-27-29)28-25(33)35-26(2,3)4)24(32)30(16)19-11-9-17(10-12-19)23(31)18-7-6-8-20(13-18)34-5/h6-14,16H,15H2,1-5H3,(H,28,33)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(6S)-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]carbamate?
tert-butyl N-[(6S)-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]carbamate has a molecular weight of 476.53 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6S)-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]carbamate is sourced from PubChem (CID 170713653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).