4-(cyclohexylmethyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,9-tetrahydrocyclopenta[b]quinoline

C27H40N2O2 — CID 130345750

IUPAC4-(cyclohexylmethyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,9-tetrahydrocyclopenta[b]quinoline
SMILESCOc1cc2c(cc1OCCCN1CCCC1)N(CC1CCCCC1)C1=C(CCC1)C2
InChIInChI=1S/C27H40N2O2/c1-30-26-18-23-17-22-11-7-12-24(22)29(20-21-9-3-2-4-10-21)25(23)19-27(26)31-16-8-15-28-13-5-6-14-28/h18-19,21H,2-17,20H2,1H3
InChIKeyCANKEZZSMWYQHF-UHFFFAOYSA-N
MW424.63 g/mol
LogP5.94
Rot. Bonds8

About 4-(cyclohexylmethyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,9-tetrahydrocyclopenta[b]quinoline

4-(cyclohexylmethyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,9-tetrahydrocyclopenta[b]quinoline (PubChem CID 130345750) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,9-tetrahydrocyclopenta[b]quinoline.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,9-tetrahydrocyclopenta[b]quinoline
PubChem CID130345750
Molecular FormulaC27H40N2O2
Molecular Weight424.63 g/mol
Exact Mass424.31
IUPAC Name4-(cyclohexylmethyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,9-tetrahydrocyclopenta[b]quinoline
SMILESCOc1cc2c(cc1OCCCN1CCCC1)N(CC1CCCCC1)C1=C(CCC1)C2
InChIInChI=1S/C27H40N2O2/c1-30-26-18-23-17-22-11-7-12-24(22)29(20-21-9-3-2-4-10-21)25(23)19-27(26)31-16-8-15-28-13-5-6-14-28/h18-19,21H,2-17,20H2,1H3
InChIKeyCANKEZZSMWYQHF-UHFFFAOYSA-N
XLogP5.94
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidine
CID 169337129
8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinoline
CID 135155449
4-(3-fluorocyclobutyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,3a-tetrahydrocyclopenta[b]quinoline
CID 130345828
N-[1-(cyclohexylmethyl)piperidin-4-yl]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 53315872
7,8-dimethoxy-3-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azepan-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 67918074
7,8-dimethoxy-3-[[1-[3-(3-methylphenoxy)propyl]azepan-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 67918223
2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid
CID 130345860
1-[3-(2,3,5-trimethylphenoxy)propyl]piperidine
CID 2057820
6-methoxy-1-methyl-4-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2H-quinoline
CID 157405484
(1S)-1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine
CID 78936711
6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 22649262
4-(4-fluorocyclohexyl)-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinoline
CID 135185179

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,9-tetrahydrocyclopenta[b]quinoline?
The IUPAC name of 4-(cyclohexylmethyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,9-tetrahydrocyclopenta[b]quinoline (CID 130345750) is 4-(cyclohexylmethyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,9-tetrahydrocyclopenta[b]quinoline.
What is the SMILES notation for 4-(cyclohexylmethyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,9-tetrahydrocyclopenta[b]quinoline?
The canonical SMILES for 4-(cyclohexylmethyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,9-tetrahydrocyclopenta[b]quinoline is COc1cc2c(cc1OCCCN1CCCC1)N(CC1CCCCC1)C1=C(CCC1)C2.
What is the InChIKey of 4-(cyclohexylmethyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,9-tetrahydrocyclopenta[b]quinoline?
The InChIKey is CANKEZZSMWYQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O2/c1-30-26-18-23-17-22-11-7-12-24(22)29(20-21-9-3-2-4-10-21)25(23)19-27(26)31-16-8-15-28-13-5-6-14-28/h18-19,21H,2-17,20H2,1H3.
What are the key properties of 4-(cyclohexylmethyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,9-tetrahydrocyclopenta[b]quinoline?
4-(cyclohexylmethyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,9-tetrahydrocyclopenta[b]quinoline has a molecular weight of 424.63 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,9-tetrahydrocyclopenta[b]quinoline is sourced from PubChem (CID 130345750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).