tert-butyl N-[(7S)-5-[5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]carbamate

C36H45N7O4 — CID 146322227

IUPACtert-butyl N-[(7S)-5-[5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]carbamate
SMILESCc1ccc(-n2nc(C(=O)N3C[C@@H](NC(=O)OC(C)(C)C)C4(CC4)C3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIInChI=1S/C36H45N7O4/c1-22-11-14-26(15-12-22)43-31(24-13-16-27-28(19-24)42(25-9-7-8-10-25)23(2)32(44)40(27)6)38-30(39-43)33(45)41-20-29(36(21-41)17-18-36)37-34(46)47-35(3,4)5/h11-16,19,23,25,29H,7-10,17-18,20-21H2,1-6H3,(H,37,46)/t23-,29-/m1/s1
InChIKeyXATQEIXJDDYSQE-RNWIMVQKSA-N
MW639.80 g/mol
LogP5.49
Rot. Bonds5

About tert-butyl N-[(7S)-5-[5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]carbamate

tert-butyl N-[(7S)-5-[5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]carbamate (PubChem CID 146322227) has the molecular formula C36H45N7O4 and a molecular weight of 639.80 g/mol. Its IUPAC name is tert-butyl N-[(7S)-5-[5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(7S)-5-[5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]carbamate
PubChem CID146322227
Molecular FormulaC36H45N7O4
Molecular Weight639.80 g/mol
Exact Mass639.35
IUPAC Nametert-butyl N-[(7S)-5-[5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]carbamate
SMILESCc1ccc(-n2nc(C(=O)N3C[C@@H](NC(=O)OC(C)(C)C)C4(CC4)C3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIInChI=1S/C36H45N7O4/c1-22-11-14-26(15-12-22)43-31(24-13-16-27-28(19-24)42(25-9-7-8-10-25)23(2)32(44)40(27)6)38-30(39-43)33(45)41-20-29(36(21-41)17-18-36)37-34(46)47-35(3,4)5/h11-16,19,23,25,29H,7-10,17-18,20-21H2,1-6H3,(H,37,46)/t23-,29-/m1/s1
InChIKeyXATQEIXJDDYSQE-RNWIMVQKSA-N
XLogP5.49
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.80
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(7S)-5-[5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7S)-5-[5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]carbamate?
The IUPAC name of tert-butyl N-[(7S)-5-[5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]carbamate (CID 146322227) is tert-butyl N-[(7S)-5-[5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(7S)-5-[5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[(7S)-5-[5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]carbamate is Cc1ccc(-n2nc(C(=O)N3C[C@@H](NC(=O)OC(C)(C)C)C4(CC4)C3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1.
What is the InChIKey of tert-butyl N-[(7S)-5-[5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]carbamate?
The InChIKey is XATQEIXJDDYSQE-RNWIMVQKSA-N. The full InChI is InChI=1S/C36H45N7O4/c1-22-11-14-26(15-12-22)43-31(24-13-16-27-28(19-24)42(25-9-7-8-10-25)23(2)32(44)40(27)6)38-30(39-43)33(45)41-20-29(36(21-41)17-18-36)37-34(46)47-35(3,4)5/h11-16,19,23,25,29H,7-10,17-18,20-21H2,1-6H3,(H,37,46)/t23-,29-/m1/s1.
What are the key properties of tert-butyl N-[(7S)-5-[5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]carbamate?
tert-butyl N-[(7S)-5-[5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]carbamate has a molecular weight of 639.80 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7S)-5-[5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]carbamate is sourced from PubChem (CID 146322227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).