4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide

C37H39N5O3 — CID 46833814

IUPAC4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12
InChIInChI=1S/C37H39N5O3/c1-22-26(7-6-8-30(22)40-35(44)23-9-12-25(13-10-23)37(2,3)4)27-15-16-29(34(38)43)33-32(27)28-14-11-24(21-31(28)39-33)36(45)42-19-17-41(5)18-20-42/h6-16,21,39H,17-20H2,1-5H3,(H2,38,43)(H,40,44)
InChIKeyDAPZQYDGISEPRJ-UHFFFAOYSA-N
MW601.75 g/mol
LogP6.33
Rot. Bonds5

About 4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide

4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide (PubChem CID 46833814) has the molecular formula C37H39N5O3 and a molecular weight of 601.75 g/mol. Its IUPAC name is 4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
PubChem CID46833814
Molecular FormulaC37H39N5O3
Molecular Weight601.75 g/mol
Exact Mass601.31
IUPAC Name4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12
InChIInChI=1S/C37H39N5O3/c1-22-26(7-6-8-30(22)40-35(44)23-9-12-25(13-10-23)37(2,3)4)27-15-16-29(34(38)43)33-32(27)28-14-11-24(21-31(28)39-33)36(45)42-19-17-41(5)18-20-42/h6-16,21,39H,17-20H2,1-5H3,(H2,38,43)(H,40,44)
InChIKeyDAPZQYDGISEPRJ-UHFFFAOYSA-N
XLogP6.33
TPSA111.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
The IUPAC name of 4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide (CID 46833814) is 4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide.
What is the SMILES notation for 4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
The canonical SMILES for 4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12.
What is the InChIKey of 4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
The InChIKey is DAPZQYDGISEPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O3/c1-22-26(7-6-8-30(22)40-35(44)23-9-12-25(13-10-23)37(2,3)4)27-15-16-29(34(38)43)33-32(27)28-14-11-24(21-31(28)39-33)36(45)42-19-17-41(5)18-20-42/h6-16,21,39H,17-20H2,1-5H3,(H2,38,43)(H,40,44).
What are the key properties of 4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide has a molecular weight of 601.75 g/mol, XLogP of 6.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 46833814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).