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

C30H36N4O2 — CID 125121425

IUPAC(5aR,11aR)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)[C@@H]1Nc3cc(C#N)ccc3[C@H]1C2=O
InChIInChI=1S/C30H36N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,27,29,32H,4,7-14H2,1-3H3/t27-,29+/m0/s1
InChIKeyIKJRTQSLDSPOSN-LMSSTIIKSA-N
MW484.64 g/mol
LogP4.47
Rot. Bonds3

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

(5aR,11aR)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 125121425) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is (5aR,11aR)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name(5aR,11aR)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID125121425
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC Name(5aR,11aR)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)[C@@H]1Nc3cc(C#N)ccc3[C@H]1C2=O
InChIInChI=1S/C30H36N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,27,29,32H,4,7-14H2,1-3H3/t27-,29+/m0/s1
InChIKeyIKJRTQSLDSPOSN-LMSSTIIKSA-N
XLogP4.47
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5aR,11aR)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,11aR)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of (5aR,11aR)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile (CID 125121425) is (5aR,11aR)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for (5aR,11aR)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for (5aR,11aR)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile is CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)[C@@H]1Nc3cc(C#N)ccc3[C@H]1C2=O.
What is the InChIKey of (5aR,11aR)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is IKJRTQSLDSPOSN-LMSSTIIKSA-N. The full InChI is InChI=1S/C30H36N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,27,29,32H,4,7-14H2,1-3H3/t27-,29+/m0/s1.
What are the key properties of (5aR,11aR)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile?
(5aR,11aR)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 484.64 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,11aR)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 125121425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).