9-benzyl-6-(cyclopentanecarbonylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide

C31H30N4O3 — CID 90383814

IUPAC9-benzyl-6-(cyclopentanecarbonylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide
SMILESCc1noc(C)c1-c1cc(C(N)=O)c2c3cc(NC(=O)C4CCCC4)ccc3n(Cc3ccccc3)c2c1
InChIInChI=1S/C31H30N4O3/c1-18-28(19(2)38-34-18)22-14-25(30(32)36)29-24-16-23(33-31(37)21-10-6-7-11-21)12-13-26(24)35(27(29)15-22)17-20-8-4-3-5-9-20/h3-5,8-9,12-16,21H,6-7,10-11,17H2,1-2H3,(H2,32,36)(H,33,37)
InChIKeyDEGXCADDIWELKL-UHFFFAOYSA-N
MW506.61 g/mol
LogP6.34
Rot. Bonds6

About 9-benzyl-6-(cyclopentanecarbonylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide

9-benzyl-6-(cyclopentanecarbonylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide (PubChem CID 90383814) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is 9-benzyl-6-(cyclopentanecarbonylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide.

Molecular Properties

Compound Name9-benzyl-6-(cyclopentanecarbonylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide
PubChem CID90383814
Molecular FormulaC31H30N4O3
Molecular Weight506.61 g/mol
Exact Mass506.23
IUPAC Name9-benzyl-6-(cyclopentanecarbonylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide
SMILESCc1noc(C)c1-c1cc(C(N)=O)c2c3cc(NC(=O)C4CCCC4)ccc3n(Cc3ccccc3)c2c1
InChIInChI=1S/C31H30N4O3/c1-18-28(19(2)38-34-18)22-14-25(30(32)36)29-24-16-23(33-31(37)21-10-6-7-11-21)12-13-26(24)35(27(29)15-22)17-20-8-4-3-5-9-20/h3-5,8-9,12-16,21H,6-7,10-11,17H2,1-2H3,(H2,32,36)(H,33,37)
InChIKeyDEGXCADDIWELKL-UHFFFAOYSA-N
XLogP6.34
TPSA103.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-(cyclopentanecarbonylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide?
The IUPAC name of 9-benzyl-6-(cyclopentanecarbonylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide (CID 90383814) is 9-benzyl-6-(cyclopentanecarbonylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide.
What is the SMILES notation for 9-benzyl-6-(cyclopentanecarbonylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide?
The canonical SMILES for 9-benzyl-6-(cyclopentanecarbonylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide is Cc1noc(C)c1-c1cc(C(N)=O)c2c3cc(NC(=O)C4CCCC4)ccc3n(Cc3ccccc3)c2c1.
What is the InChIKey of 9-benzyl-6-(cyclopentanecarbonylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide?
The InChIKey is DEGXCADDIWELKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-18-28(19(2)38-34-18)22-14-25(30(32)36)29-24-16-23(33-31(37)21-10-6-7-11-21)12-13-26(24)35(27(29)15-22)17-20-8-4-3-5-9-20/h3-5,8-9,12-16,21H,6-7,10-11,17H2,1-2H3,(H2,32,36)(H,33,37).
What are the key properties of 9-benzyl-6-(cyclopentanecarbonylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide?
9-benzyl-6-(cyclopentanecarbonylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-(cyclopentanecarbonylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide is sourced from PubChem (CID 90383814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).