(9bS)-7-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1,2,3a,9b-tetrahydrocyclopenta[c]isoquinoline

C18H24ClNO2 — CID 130354864

IUPAC(9bS)-7-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1,2,3a,9b-tetrahydrocyclopenta[c]isoquinoline
SMILESCOCCCOc1cc2c(cc1Cl)C=NC1[C@H]2CCC1(C)C
InChIInChI=1S/C18H24ClNO2/c1-18(2)6-5-13-14-10-16(22-8-4-7-21-3)15(19)9-12(14)11-20-17(13)18/h9-11,13,17H,4-8H2,1-3H3/t13-,17?/m0/s1
InChIKeyBRWQEQAPSFYBQZ-CWQZNGJJSA-N
MW321.85 g/mol
LogP4.46
Rot. Bonds5

About (9bS)-7-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1,2,3a,9b-tetrahydrocyclopenta[c]isoquinoline

(9bS)-7-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1,2,3a,9b-tetrahydrocyclopenta[c]isoquinoline (PubChem CID 130354864) has the molecular formula C18H24ClNO2 and a molecular weight of 321.85 g/mol. Its IUPAC name is (9bS)-7-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1,2,3a,9b-tetrahydrocyclopenta[c]isoquinoline.

Molecular Properties

Compound Name(9bS)-7-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1,2,3a,9b-tetrahydrocyclopenta[c]isoquinoline
PubChem CID130354864
Molecular FormulaC18H24ClNO2
Molecular Weight321.85 g/mol
Exact Mass321.15
IUPAC Name(9bS)-7-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1,2,3a,9b-tetrahydrocyclopenta[c]isoquinoline
SMILESCOCCCOc1cc2c(cc1Cl)C=NC1[C@H]2CCC1(C)C
InChIInChI=1S/C18H24ClNO2/c1-18(2)6-5-13-14-10-16(22-8-4-7-21-3)15(19)9-12(14)11-20-17(13)18/h9-11,13,17H,4-8H2,1-3H3/t13-,17?/m0/s1
InChIKeyBRWQEQAPSFYBQZ-CWQZNGJJSA-N
XLogP4.46
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1,2,3a,9b-tetrahydrocyclopenta[c]isoquinoline
CID 130338749
3-chloro-2-(3-methoxypropoxy)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]isoquinoline
CID 126538018
7-chloro-3-(1-methoxy-2-methylpropan-2-yl)-6-(3-methoxypropoxy)-3,4-dihydroisoquinoline
CID 121301684
methyl (2R,6R)-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate
CID 158007616
7-chloro-6-(3-methoxypropoxy)spiro[4H-isoquinoline-3,1'-cyclobutane]
CID 135313944
(NE)-N-[5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethylcyclopentylidene]hydroxylamine
CID 135296720
5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-2,2-dimethyl-1-nitrosopyrrolidine
CID 135296683
5-[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]-2,2-dimethylcyclopentan-1-amine
CID 134330667
10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylic acid
CID 163542018
8-butoxy-3,3,7-trimethyl-3a,9b-dihydro-1H-furo[3,4-c]isoquinoline
CID 130354886
10-chloro-11-(3-methoxypropoxy)-15,15-dimethyl-5-oxo-1,2-diazatetracyclo[12.4.0.02,7.08,13]octadeca-3,6,8,10,12-pentaene-4-carboxylic acid
CID 135296864
(2S,6S)-16-acetyl-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one
CID 130354822

Frequently Asked Questions

What is the IUPAC name of (9bS)-7-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1,2,3a,9b-tetrahydrocyclopenta[c]isoquinoline?
The IUPAC name of (9bS)-7-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1,2,3a,9b-tetrahydrocyclopenta[c]isoquinoline (CID 130354864) is (9bS)-7-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1,2,3a,9b-tetrahydrocyclopenta[c]isoquinoline.
What is the SMILES notation for (9bS)-7-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1,2,3a,9b-tetrahydrocyclopenta[c]isoquinoline?
The canonical SMILES for (9bS)-7-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1,2,3a,9b-tetrahydrocyclopenta[c]isoquinoline is COCCCOc1cc2c(cc1Cl)C=NC1[C@H]2CCC1(C)C.
What is the InChIKey of (9bS)-7-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1,2,3a,9b-tetrahydrocyclopenta[c]isoquinoline?
The InChIKey is BRWQEQAPSFYBQZ-CWQZNGJJSA-N. The full InChI is InChI=1S/C18H24ClNO2/c1-18(2)6-5-13-14-10-16(22-8-4-7-21-3)15(19)9-12(14)11-20-17(13)18/h9-11,13,17H,4-8H2,1-3H3/t13-,17?/m0/s1.
What are the key properties of (9bS)-7-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1,2,3a,9b-tetrahydrocyclopenta[c]isoquinoline?
(9bS)-7-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1,2,3a,9b-tetrahydrocyclopenta[c]isoquinoline has a molecular weight of 321.85 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9bS)-7-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1,2,3a,9b-tetrahydrocyclopenta[c]isoquinoline is sourced from PubChem (CID 130354864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).