4-[2-methyl-3-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide

C36H37N5O3 — CID 141366107

IUPAC4-[2-methyl-3-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
SMILESCc1c(NC(=O)C(C)(C)c2ccccc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12
InChIInChI=1S/C36H37N5O3/c1-22-25(11-8-12-29(22)39-35(44)36(2,3)24-9-6-5-7-10-24)26-15-16-28(33(37)42)32-31(26)27-14-13-23(21-30(27)38-32)34(43)41-19-17-40(4)18-20-41/h5-16,21,38H,17-20H2,1-4H3,(H2,37,42)(H,39,44)
InChIKeyXMCDEIYNQKXYFZ-UHFFFAOYSA-N
MW587.72 g/mol
LogP5.70
Rot. Bonds6

About 4-[2-methyl-3-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide

4-[2-methyl-3-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide (PubChem CID 141366107) has the molecular formula C36H37N5O3 and a molecular weight of 587.72 g/mol. Its IUPAC name is 4-[2-methyl-3-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name4-[2-methyl-3-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
PubChem CID141366107
Molecular FormulaC36H37N5O3
Molecular Weight587.72 g/mol
Exact Mass587.29
IUPAC Name4-[2-methyl-3-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
SMILESCc1c(NC(=O)C(C)(C)c2ccccc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12
InChIInChI=1S/C36H37N5O3/c1-22-25(11-8-12-29(22)39-35(44)36(2,3)24-9-6-5-7-10-24)26-15-16-28(33(37)42)32-31(26)27-14-13-23(21-30(27)38-32)34(43)41-19-17-40(4)18-20-41/h5-16,21,38H,17-20H2,1-4H3,(H2,37,42)(H,39,44)
InChIKeyXMCDEIYNQKXYFZ-UHFFFAOYSA-N
XLogP5.70
TPSA111.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.72
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[(4-chlorophenyl)carbamoylamino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 141366129
7-(4-methylpiperazine-1-carbonyl)-4-[2-methyl-3-[[2-(2H-tetrazol-5-yl)acetyl]amino]phenyl]-9H-carbazole-1-carboxamide
CID 141366116
4-(4-tert-butylphenyl)-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 122191233
4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-9H-carbazole-1-carboxamide
CID 141366033
4-[2-(aminomethyl)-3-(pyridine-4-carbonylamino)phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 174734487
4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 141366138
4-[5-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 141366324
4-(2-fluoro-6-methoxyphenyl)-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 174635626
4-(3-anilino-2-methylphenyl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 130362597
4-[2-fluoro-5-[[(4-fluorobenzoyl)amino]methyl]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 141366346
4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-[4-(hydroxymethyl)piperidine-1-carbonyl]-9H-carbazole-1-carboxamide
CID 174734552
7-(cyclopentylmethylamino)-4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-9H-carbazole-1-carboxamide
CID 141366153

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
The IUPAC name of 4-[2-methyl-3-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide (CID 141366107) is 4-[2-methyl-3-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide.
What is the SMILES notation for 4-[2-methyl-3-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
The canonical SMILES for 4-[2-methyl-3-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide is Cc1c(NC(=O)C(C)(C)c2ccccc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12.
What is the InChIKey of 4-[2-methyl-3-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
The InChIKey is XMCDEIYNQKXYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O3/c1-22-25(11-8-12-29(22)39-35(44)36(2,3)24-9-6-5-7-10-24)26-15-16-28(33(37)42)32-31(26)27-14-13-23(21-30(27)38-32)34(43)41-19-17-40(4)18-20-41/h5-16,21,38H,17-20H2,1-4H3,(H2,37,42)(H,39,44).
What are the key properties of 4-[2-methyl-3-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
4-[2-methyl-3-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide has a molecular weight of 587.72 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 141366107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).