(4-methylpiperidin-1-yl)-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone

C32H34N2O2 — CID 17241211

IUPAC(4-methylpiperidin-1-yl)-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone
SMILESCC1CCN(C(=O)c2ccc3c(c2)C2C=CCC2C(c2ccccc2OCc2ccccc2)N3)CC1
InChIInChI=1S/C32H34N2O2/c1-22-16-18-34(19-17-22)32(35)24-14-15-29-28(20-24)25-11-7-12-26(25)31(33-29)27-10-5-6-13-30(27)36-21-23-8-3-2-4-9-23/h2-11,13-15,20,22,25-26,31,33H,12,16-19,21H2,1H3
InChIKeyVTUKFNIKRVREKJ-UHFFFAOYSA-N
MW478.64 g/mol
LogP6.96
Rot. Bonds5

About (4-methylpiperidin-1-yl)-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone

(4-methylpiperidin-1-yl)-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone (PubChem CID 17241211) has the molecular formula C32H34N2O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone
PubChem CID17241211
Molecular FormulaC32H34N2O2
Molecular Weight478.64 g/mol
Exact Mass478.26
IUPAC Name(4-methylpiperidin-1-yl)-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone
SMILESCC1CCN(C(=O)c2ccc3c(c2)C2C=CCC2C(c2ccccc2OCc2ccccc2)N3)CC1
InChIInChI=1S/C32H34N2O2/c1-22-16-18-34(19-17-22)32(35)24-14-15-29-28(20-24)25-11-7-12-26(25)31(33-29)27-10-5-6-13-30(27)36-21-23-8-3-2-4-9-23/h2-11,13-15,20,22,25-26,31,33H,12,16-19,21H2,1H3
InChIKeyVTUKFNIKRVREKJ-UHFFFAOYSA-N
XLogP6.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-phenyl-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17241231
[4-(2-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-morpholin-4-ylmethanone
CID 17242790
[4-(4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 17236542
4-(2-phenylmethoxyphenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241184
[4-(3,5-dichloro-2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 17239754
2-methyl-N-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]propanamide
CID 17241213
(3aR,4R,9bR)-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7111385
[4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone
CID 17242286
[4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 17240538
(4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl)-pyrrolidin-1-ylmethanone
CID 17240882
azepan-1-yl-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone
CID 17243896
pyrrolidin-1-yl-[4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone
CID 17238011

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone (CID 17241211) is (4-methylpiperidin-1-yl)-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone is CC1CCN(C(=O)c2ccc3c(c2)C2C=CCC2C(c2ccccc2OCc2ccccc2)N3)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone?
The InChIKey is VTUKFNIKRVREKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O2/c1-22-16-18-34(19-17-22)32(35)24-14-15-29-28(20-24)25-11-7-12-26(25)31(33-29)27-10-5-6-13-30(27)36-21-23-8-3-2-4-9-23/h2-11,13-15,20,22,25-26,31,33H,12,16-19,21H2,1H3.
What are the key properties of (4-methylpiperidin-1-yl)-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone?
(4-methylpiperidin-1-yl)-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone has a molecular weight of 478.64 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone is sourced from PubChem (CID 17241211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).