(4aS,13bS)-11-methoxy-12-propan-2-yloxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinoline

C20H29NO2 — CID 72793457

IUPAC(4aS,13bS)-11-methoxy-12-propan-2-yloxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinoline
SMILESCOc1cc2c(cc1OC(C)C)[C@]13CCCC[C@H]1CCN3CC2
InChIInChI=1S/C20H29NO2/c1-14(2)23-19-13-17-15(12-18(19)22-3)7-10-21-11-8-16-6-4-5-9-20(16,17)21/h12-14,16H,4-11H2,1-3H3/t16-,20-/m0/s1
InChIKeyMONNWKBRYVXVFN-JXFKEZNVSA-N
MW315.46 g/mol
LogP4.13
Rot. Bonds3

About (4aS,13bS)-11-methoxy-12-propan-2-yloxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinoline

(4aS,13bS)-11-methoxy-12-propan-2-yloxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinoline (PubChem CID 72793457) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (4aS,13bS)-11-methoxy-12-propan-2-yloxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinoline.

Molecular Properties

Compound Name(4aS,13bS)-11-methoxy-12-propan-2-yloxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinoline
PubChem CID72793457
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name(4aS,13bS)-11-methoxy-12-propan-2-yloxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinoline
SMILESCOc1cc2c(cc1OC(C)C)[C@]13CCCC[C@H]1CCN3CC2
InChIInChI=1S/C20H29NO2/c1-14(2)23-19-13-17-15(12-18(19)22-3)7-10-21-11-8-16-6-4-5-9-20(16,17)21/h12-14,16H,4-11H2,1-3H3/t16-,20-/m0/s1
InChIKeyMONNWKBRYVXVFN-JXFKEZNVSA-N
XLogP4.13
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,13bS)-11-methoxy-12-propan-2-yloxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinoline with MolForge

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Launch Full Analysis

Related Compounds

(1S,14S,17R)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6-triene
CID 162991085
(10bS)-10b-ethenyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline
CID 638514
[(1S,10bS)-10b-but-3-enyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]oxy-tri(propan-2-yl)silane
CID 42612714
[1-(2,5-dimethoxy-4-propan-2-yloxyphenyl)cyclopentyl]methanamine
CID 117473584
1-(2,5-dimethoxy-4-propan-2-yloxyphenyl)cyclopropan-1-ol
CID 117384091
1-(2,5-dimethoxy-4-propan-2-yloxyphenyl)cyclopropan-1-amine
CID 117381647
(2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-11-ol
CID 22295116
4,17-dimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,14-tetraen-5-ol
CID 162914620
8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 15834177
5-amino-6-(3-methoxy-4-propan-2-yloxyphenyl)-1-methylpiperidin-2-one
CID 82193322
1-fluoro-2-(1-isocyanatocyclopentyl)-5-methoxy-4-propan-2-yloxybenzene
CID 117473323
1-[1-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)cyclopropyl]ethanamine
CID 117456418

Frequently Asked Questions

What is the IUPAC name of (4aS,13bS)-11-methoxy-12-propan-2-yloxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinoline?
The IUPAC name of (4aS,13bS)-11-methoxy-12-propan-2-yloxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinoline (CID 72793457) is (4aS,13bS)-11-methoxy-12-propan-2-yloxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinoline.
What is the SMILES notation for (4aS,13bS)-11-methoxy-12-propan-2-yloxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinoline?
The canonical SMILES for (4aS,13bS)-11-methoxy-12-propan-2-yloxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinoline is COc1cc2c(cc1OC(C)C)[C@]13CCCC[C@H]1CCN3CC2.
What is the InChIKey of (4aS,13bS)-11-methoxy-12-propan-2-yloxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinoline?
The InChIKey is MONNWKBRYVXVFN-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H29NO2/c1-14(2)23-19-13-17-15(12-18(19)22-3)7-10-21-11-8-16-6-4-5-9-20(16,17)21/h12-14,16H,4-11H2,1-3H3/t16-,20-/m0/s1.
What are the key properties of (4aS,13bS)-11-methoxy-12-propan-2-yloxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinoline?
(4aS,13bS)-11-methoxy-12-propan-2-yloxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinoline has a molecular weight of 315.46 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,13bS)-11-methoxy-12-propan-2-yloxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinoline is sourced from PubChem (CID 72793457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).