9-[4-(cyclopropylmethoxy)piperidin-1-yl]-10-ethyl-7,7-dimethyl-12-oxo-5,6-dihydrobenzo[b]phenanthridine-3-carbonitrile

C31H35N3O2 — CID 135211452

IUPAC9-[4-(cyclopropylmethoxy)piperidin-1-yl]-10-ethyl-7,7-dimethyl-12-oxo-5,6-dihydrobenzo[b]phenanthridine-3-carbonitrile
SMILESCCc1cc2c(cc1N1CCC(OCC3CC3)CC1)C(C)(C)C1=C(C2=O)c2ccc(C#N)cc2CN1
InChIInChI=1S/C31H35N3O2/c1-4-21-14-25-26(15-27(21)34-11-9-23(10-12-34)36-18-19-5-6-19)31(2,3)30-28(29(25)35)24-8-7-20(16-32)13-22(24)17-33-30/h7-8,13-15,19,23,33H,4-6,9-12,17-18H2,1-3H3
InChIKeyYLXAPJORTGIQLV-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.50
Rot. Bonds5

About 9-[4-(cyclopropylmethoxy)piperidin-1-yl]-10-ethyl-7,7-dimethyl-12-oxo-5,6-dihydrobenzo[b]phenanthridine-3-carbonitrile

9-[4-(cyclopropylmethoxy)piperidin-1-yl]-10-ethyl-7,7-dimethyl-12-oxo-5,6-dihydrobenzo[b]phenanthridine-3-carbonitrile (PubChem CID 135211452) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 9-[4-(cyclopropylmethoxy)piperidin-1-yl]-10-ethyl-7,7-dimethyl-12-oxo-5,6-dihydrobenzo[b]phenanthridine-3-carbonitrile.

Molecular Properties

Compound Name9-[4-(cyclopropylmethoxy)piperidin-1-yl]-10-ethyl-7,7-dimethyl-12-oxo-5,6-dihydrobenzo[b]phenanthridine-3-carbonitrile
PubChem CID135211452
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name9-[4-(cyclopropylmethoxy)piperidin-1-yl]-10-ethyl-7,7-dimethyl-12-oxo-5,6-dihydrobenzo[b]phenanthridine-3-carbonitrile
SMILESCCc1cc2c(cc1N1CCC(OCC3CC3)CC1)C(C)(C)C1=C(C2=O)c2ccc(C#N)cc2CN1
InChIInChI=1S/C31H35N3O2/c1-4-21-14-25-26(15-27(21)34-11-9-23(10-12-34)36-18-19-5-6-19)31(2,3)30-28(29(25)35)24-8-7-20(16-32)13-22(24)17-33-30/h7-8,13-15,19,23,33H,4-6,9-12,17-18H2,1-3H3
InChIKeyYLXAPJORTGIQLV-UHFFFAOYSA-N
XLogP5.50
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-[4-(cyclopropylmethoxy)piperidin-1-yl]-10-ethyl-7,7-dimethyl-12-oxo-5,6-dihydrobenzo[b]phenanthridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-ethyl-8-[4-(3-hydroxypropyl)piperidin-1-yl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 148910655
7-ethyl-8-(4-hydroxyiminopiperidin-1-yl)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 160531350
8-[4-(cyclobutylamino)piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834952
8-[4-[cyclohexyl(methyl)amino]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 67127612
9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile;hydron
CID 118796890
8-(4-cyclobutylpiperazin-1-yl)-7-(2-methoxyethoxy)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 147139191
8-[4-(cyclopentanecarbonyl)piperazin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 67127618
10,10-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-7-[3-[4-(oxetan-3-yl)piperazin-1-yl]propyl]-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 148756850
9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxonaphtho[2,3-b][1]benzofuran-3-carbonitrile
CID 66834862
8-(4-cyclopropylpiperazin-1-yl)-10,10-dimethyl-5-oxo-7-prop-1-ynyl-11H-benzo[b]fluorene-2-carbonitrile
CID 147282975
8-[4-(dimethylamino)piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5a,11a-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 140907661
8-(4-aminopiperidin-1-yl)-9-ethyl-6,6,11b-trimethyl-1,5-dihydrobenzo[b]carbazol-11-one
CID 139565063

Frequently Asked Questions

What is the IUPAC name of 9-[4-(cyclopropylmethoxy)piperidin-1-yl]-10-ethyl-7,7-dimethyl-12-oxo-5,6-dihydrobenzo[b]phenanthridine-3-carbonitrile?
The IUPAC name of 9-[4-(cyclopropylmethoxy)piperidin-1-yl]-10-ethyl-7,7-dimethyl-12-oxo-5,6-dihydrobenzo[b]phenanthridine-3-carbonitrile (CID 135211452) is 9-[4-(cyclopropylmethoxy)piperidin-1-yl]-10-ethyl-7,7-dimethyl-12-oxo-5,6-dihydrobenzo[b]phenanthridine-3-carbonitrile.
What is the SMILES notation for 9-[4-(cyclopropylmethoxy)piperidin-1-yl]-10-ethyl-7,7-dimethyl-12-oxo-5,6-dihydrobenzo[b]phenanthridine-3-carbonitrile?
The canonical SMILES for 9-[4-(cyclopropylmethoxy)piperidin-1-yl]-10-ethyl-7,7-dimethyl-12-oxo-5,6-dihydrobenzo[b]phenanthridine-3-carbonitrile is CCc1cc2c(cc1N1CCC(OCC3CC3)CC1)C(C)(C)C1=C(C2=O)c2ccc(C#N)cc2CN1.
What is the InChIKey of 9-[4-(cyclopropylmethoxy)piperidin-1-yl]-10-ethyl-7,7-dimethyl-12-oxo-5,6-dihydrobenzo[b]phenanthridine-3-carbonitrile?
The InChIKey is YLXAPJORTGIQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-4-21-14-25-26(15-27(21)34-11-9-23(10-12-34)36-18-19-5-6-19)31(2,3)30-28(29(25)35)24-8-7-20(16-32)13-22(24)17-33-30/h7-8,13-15,19,23,33H,4-6,9-12,17-18H2,1-3H3.
What are the key properties of 9-[4-(cyclopropylmethoxy)piperidin-1-yl]-10-ethyl-7,7-dimethyl-12-oxo-5,6-dihydrobenzo[b]phenanthridine-3-carbonitrile?
9-[4-(cyclopropylmethoxy)piperidin-1-yl]-10-ethyl-7,7-dimethyl-12-oxo-5,6-dihydrobenzo[b]phenanthridine-3-carbonitrile has a molecular weight of 481.64 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(cyclopropylmethoxy)piperidin-1-yl]-10-ethyl-7,7-dimethyl-12-oxo-5,6-dihydrobenzo[b]phenanthridine-3-carbonitrile is sourced from PubChem (CID 135211452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).