3-chloro-2-(3-methoxypropoxy)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]isoquinoline

C18H24ClNO2 — CID 126538018

IUPAC3-chloro-2-(3-methoxypropoxy)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]isoquinoline
SMILESCOCCCOc1cc2c(cc1Cl)C=NC1CCCCCC21
InChIInChI=1S/C18H24ClNO2/c1-21-8-5-9-22-18-11-15-13(10-16(18)19)12-20-17-7-4-2-3-6-14(15)17/h10-12,14,17H,2-9H2,1H3
InChIKeyCREMJBQQQJAJHQ-UHFFFAOYSA-N
MW321.85 g/mol
LogP4.60
Rot. Bonds5

About 3-chloro-2-(3-methoxypropoxy)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]isoquinoline

3-chloro-2-(3-methoxypropoxy)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]isoquinoline (PubChem CID 126538018) has the molecular formula C18H24ClNO2 and a molecular weight of 321.85 g/mol. Its IUPAC name is 3-chloro-2-(3-methoxypropoxy)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]isoquinoline.

Molecular Properties

Compound Name3-chloro-2-(3-methoxypropoxy)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]isoquinoline
PubChem CID126538018
Molecular FormulaC18H24ClNO2
Molecular Weight321.85 g/mol
Exact Mass321.15
IUPAC Name3-chloro-2-(3-methoxypropoxy)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]isoquinoline
SMILESCOCCCOc1cc2c(cc1Cl)C=NC1CCCCCC21
InChIInChI=1S/C18H24ClNO2/c1-21-8-5-9-22-18-11-15-13(10-16(18)19)12-20-17-7-4-2-3-6-14(15)17/h10-12,14,17H,2-9H2,1H3
InChIKeyCREMJBQQQJAJHQ-UHFFFAOYSA-N
XLogP4.60
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 ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-2-(3-methoxypropoxy)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]isoquinoline with MolForge

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Related Compounds

7-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1,2,3a,9b-tetrahydrocyclopenta[c]isoquinoline
CID 130338749
(9bS)-7-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1,2,3a,9b-tetrahydrocyclopenta[c]isoquinoline
CID 130354864
7-chloro-3-(1-methoxy-2-methylpropan-2-yl)-6-(3-methoxypropoxy)-3,4-dihydroisoquinoline
CID 121301684
7-chloro-6-(3-methoxypropoxy)spiro[4H-isoquinoline-3,1'-cyclobutane]
CID 135313944
(4S,9S,18S,23S,32S,37S)-13,27,41,43,45,47-hexamethoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,10,12(48),13,15(47),16,24,26,28,30,38,40,43,45-pentadecaene
CID 24795348
2-[4-chloro-3-(3-methoxypropoxy)phenyl]cycloheptan-1-one
CID 126506681
N-[[2-chloro-4-methoxy-5-(3-methoxypropoxy)phenyl]methyl]cyclopropanamine
CID 59494193
9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrobromide
CID 141150427
1-cyclohexyloxy-2-(3-methoxypropoxy)-4-methylbenzene
CID 59224001
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
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-chloro-14-(dihydroxymethyl)-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one
CID 163688117

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3-methoxypropoxy)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]isoquinoline?
The IUPAC name of 3-chloro-2-(3-methoxypropoxy)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]isoquinoline (CID 126538018) is 3-chloro-2-(3-methoxypropoxy)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]isoquinoline.
What is the SMILES notation for 3-chloro-2-(3-methoxypropoxy)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]isoquinoline?
The canonical SMILES for 3-chloro-2-(3-methoxypropoxy)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]isoquinoline is COCCCOc1cc2c(cc1Cl)C=NC1CCCCCC21.
What is the InChIKey of 3-chloro-2-(3-methoxypropoxy)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]isoquinoline?
The InChIKey is CREMJBQQQJAJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO2/c1-21-8-5-9-22-18-11-15-13(10-16(18)19)12-20-17-7-4-2-3-6-14(15)17/h10-12,14,17H,2-9H2,1H3.
What are the key properties of 3-chloro-2-(3-methoxypropoxy)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]isoquinoline?
3-chloro-2-(3-methoxypropoxy)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]isoquinoline has a molecular weight of 321.85 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(3-methoxypropoxy)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]isoquinoline is sourced from PubChem (CID 126538018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).