8-[4-[cyclohexyl(methyl)amino]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C33H40N4O — CID 67127612

IUPAC8-[4-[cyclohexyl(methyl)amino]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1N1CCC(N(C)C3CCCCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C33H40N4O/c1-5-22-18-26-27(19-29(22)37-15-13-24(14-16-37)36(4)23-9-7-6-8-10-23)33(2,3)32-30(31(26)38)25-12-11-21(20-34)17-28(25)35-32/h11-12,17-19,23-24,35H,5-10,13-16H2,1-4H3
InChIKeyFRWVBAJGRSPMKW-UHFFFAOYSA-N
MW508.71 g/mol
LogP6.71
Rot. Bonds4

About 8-[4-[cyclohexyl(methyl)amino]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

8-[4-[cyclohexyl(methyl)amino]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 67127612) has the molecular formula C33H40N4O and a molecular weight of 508.71 g/mol. Its IUPAC name is 8-[4-[cyclohexyl(methyl)amino]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name8-[4-[cyclohexyl(methyl)amino]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID67127612
Molecular FormulaC33H40N4O
Molecular Weight508.71 g/mol
Exact Mass508.32
IUPAC Name8-[4-[cyclohexyl(methyl)amino]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1N1CCC(N(C)C3CCCCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C33H40N4O/c1-5-22-18-26-27(19-29(22)37-15-13-24(14-16-37)36(4)23-9-7-6-8-10-23)33(2,3)32-30(31(26)38)25-12-11-21(20-34)17-28(25)35-32/h11-12,17-19,23-24,35H,5-10,13-16H2,1-4H3
InChIKeyFRWVBAJGRSPMKW-UHFFFAOYSA-N
XLogP6.71
TPSA63.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[cyclohexyl(methyl)amino]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 8-[4-[cyclohexyl(methyl)amino]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 67127612) is 8-[4-[cyclohexyl(methyl)amino]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 8-[4-[cyclohexyl(methyl)amino]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 8-[4-[cyclohexyl(methyl)amino]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CCc1cc2c(cc1N1CCC(N(C)C3CCCCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.
What is the InChIKey of 8-[4-[cyclohexyl(methyl)amino]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is FRWVBAJGRSPMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O/c1-5-22-18-26-27(19-29(22)37-15-13-24(14-16-37)36(4)23-9-7-6-8-10-23)33(2,3)32-30(31(26)38)25-12-11-21(20-34)17-28(25)35-32/h11-12,17-19,23-24,35H,5-10,13-16H2,1-4H3.
What are the key properties of 8-[4-[cyclohexyl(methyl)amino]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
8-[4-[cyclohexyl(methyl)amino]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 508.71 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[cyclohexyl(methyl)amino]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 67127612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).