9-ethyl-3,6,6-trimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5H-benzo[b]carbazol-11-one

C31H40N4O — CID 167699885

IUPAC9-ethyl-3,6,6-trimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5H-benzo[b]carbazol-11-one
SMILESCCc1cc2c(cc1N1CCC(N3CCN(C)CC3)CC1)C(C)(C)c1[nH]c3cc(C)ccc3c1C2=O
InChIInChI=1S/C31H40N4O/c1-6-21-18-24-25(19-27(21)35-11-9-22(10-12-35)34-15-13-33(5)14-16-34)31(3,4)30-28(29(24)36)23-8-7-20(2)17-26(23)32-30/h7-8,17-19,22,32H,6,9-16H2,1-5H3
InChIKeySCXBNWHUHWOHQO-UHFFFAOYSA-N
MW484.69 g/mol
LogP5.13
Rot. Bonds3

About 9-ethyl-3,6,6-trimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5H-benzo[b]carbazol-11-one

9-ethyl-3,6,6-trimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5H-benzo[b]carbazol-11-one (PubChem CID 167699885) has the molecular formula C31H40N4O and a molecular weight of 484.69 g/mol. Its IUPAC name is 9-ethyl-3,6,6-trimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name9-ethyl-3,6,6-trimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5H-benzo[b]carbazol-11-one
PubChem CID167699885
Molecular FormulaC31H40N4O
Molecular Weight484.69 g/mol
Exact Mass484.32
IUPAC Name9-ethyl-3,6,6-trimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5H-benzo[b]carbazol-11-one
SMILESCCc1cc2c(cc1N1CCC(N3CCN(C)CC3)CC1)C(C)(C)c1[nH]c3cc(C)ccc3c1C2=O
InChIInChI=1S/C31H40N4O/c1-6-21-18-24-25(19-27(21)35-11-9-22(10-12-35)34-15-13-33(5)14-16-34)31(3,4)30-28(29(24)36)23-8-7-20(2)17-26(23)32-30/h7-8,17-19,22,32H,6,9-16H2,1-5H3
InChIKeySCXBNWHUHWOHQO-UHFFFAOYSA-N
XLogP5.13
TPSA42.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.69
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-3,6,6-trimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5H-benzo[b]carbazol-11-one?
The IUPAC name of 9-ethyl-3,6,6-trimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5H-benzo[b]carbazol-11-one (CID 167699885) is 9-ethyl-3,6,6-trimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 9-ethyl-3,6,6-trimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 9-ethyl-3,6,6-trimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5H-benzo[b]carbazol-11-one is CCc1cc2c(cc1N1CCC(N3CCN(C)CC3)CC1)C(C)(C)c1[nH]c3cc(C)ccc3c1C2=O.
What is the InChIKey of 9-ethyl-3,6,6-trimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5H-benzo[b]carbazol-11-one?
The InChIKey is SCXBNWHUHWOHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O/c1-6-21-18-24-25(19-27(21)35-11-9-22(10-12-35)34-15-13-33(5)14-16-34)31(3,4)30-28(29(24)36)23-8-7-20(2)17-26(23)32-30/h7-8,17-19,22,32H,6,9-16H2,1-5H3.
What are the key properties of 9-ethyl-3,6,6-trimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5H-benzo[b]carbazol-11-one?
9-ethyl-3,6,6-trimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5H-benzo[b]carbazol-11-one has a molecular weight of 484.69 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-3,6,6-trimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 167699885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).