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

C28H34N4O — CID 140907661

IUPAC8-[4-(dimethylamino)piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1N1CCC(N(C)C)CC1)C(C)(C)C1Nc3cc(C#N)ccc3C1C2=O
InChIInChI=1S/C28H34N4O/c1-6-18-14-21-22(15-24(18)32-11-9-19(10-12-32)31(4)5)28(2,3)27-25(26(21)33)20-8-7-17(16-29)13-23(20)30-27/h7-8,13-15,19,25,27,30H,6,9-12H2,1-5H3
InChIKeyANTWUQQIEXNYOP-UHFFFAOYSA-N
MW442.61 g/mol
LogP4.70
Rot. Bonds3

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

8-[4-(dimethylamino)piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 140907661) has the molecular formula C28H34N4O and a molecular weight of 442.61 g/mol. Its IUPAC name is 8-[4-(dimethylamino)piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name8-[4-(dimethylamino)piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID140907661
Molecular FormulaC28H34N4O
Molecular Weight442.61 g/mol
Exact Mass442.27
IUPAC Name8-[4-(dimethylamino)piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1N1CCC(N(C)C)CC1)C(C)(C)C1Nc3cc(C#N)ccc3C1C2=O
InChIInChI=1S/C28H34N4O/c1-6-18-14-21-22(15-24(18)32-11-9-19(10-12-32)31(4)5)28(2,3)27-25(26(21)33)20-8-7-17(16-29)13-23(20)30-27/h7-8,13-15,19,25,27,30H,6,9-12H2,1-5H3
InChIKeyANTWUQQIEXNYOP-UHFFFAOYSA-N
XLogP4.70
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(dimethylamino)piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 8-[4-(dimethylamino)piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile (CID 140907661) is 8-[4-(dimethylamino)piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 8-[4-(dimethylamino)piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 8-[4-(dimethylamino)piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile is CCc1cc2c(cc1N1CCC(N(C)C)CC1)C(C)(C)C1Nc3cc(C#N)ccc3C1C2=O.
What is the InChIKey of 8-[4-(dimethylamino)piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is ANTWUQQIEXNYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O/c1-6-18-14-21-22(15-24(18)32-11-9-19(10-12-32)31(4)5)28(2,3)27-25(26(21)33)20-8-7-17(16-29)13-23(20)30-27/h7-8,13-15,19,25,27,30H,6,9-12H2,1-5H3.
What are the key properties of 8-[4-(dimethylamino)piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile?
8-[4-(dimethylamino)piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 442.61 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(dimethylamino)piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 140907661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).