(1R,2S,10bS)-1-(adamantane-1-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-2,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline-3,3-dicarbonitrile

C36H39N3O3 — CID 129428300

IUPAC(1R,2S,10bS)-1-(adamantane-1-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-2,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline-3,3-dicarbonitrile
SMILESCCCCOc1ccc([C@@H]2[C@@H](C(=O)C34CC5CC(CC(C5)C3)C4)[C@H]3c4ccccc4C=CN3C2(C#N)C#N)cc1OC
InChIInChI=1S/C36H39N3O3/c1-3-4-13-42-29-10-9-27(17-30(29)41-2)32-31(34(40)35-18-23-14-24(19-35)16-25(15-23)20-35)33-28-8-6-5-7-26(28)11-12-39(33)36(32,21-37)22-38/h5-12,17,23-25,31-33H,3-4,13-16,18-20H2,1-2H3/t23?,24?,25?,31-,32-,33-,35?/m1/s1
InChIKeyZZELNUSLKLSRHE-UHUCZFSXSA-N
MW561.73 g/mol
LogP7.19
Rot. Bonds8

About (1R,2S,10bS)-1-(adamantane-1-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-2,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline-3,3-dicarbonitrile

(1R,2S,10bS)-1-(adamantane-1-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-2,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline-3,3-dicarbonitrile (PubChem CID 129428300) has the molecular formula C36H39N3O3 and a molecular weight of 561.73 g/mol. Its IUPAC name is (1R,2S,10bS)-1-(adamantane-1-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-2,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name(1R,2S,10bS)-1-(adamantane-1-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-2,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline-3,3-dicarbonitrile
PubChem CID129428300
Molecular FormulaC36H39N3O3
Molecular Weight561.73 g/mol
Exact Mass561.30
IUPAC Name(1R,2S,10bS)-1-(adamantane-1-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-2,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline-3,3-dicarbonitrile
SMILESCCCCOc1ccc([C@@H]2[C@@H](C(=O)C34CC5CC(CC(C5)C3)C4)[C@H]3c4ccccc4C=CN3C2(C#N)C#N)cc1OC
InChIInChI=1S/C36H39N3O3/c1-3-4-13-42-29-10-9-27(17-30(29)41-2)32-31(34(40)35-18-23-14-24(19-35)16-25(15-23)20-35)33-28-8-6-5-7-26(28)11-12-39(33)36(32,21-37)22-38/h5-12,17,23-25,31-33H,3-4,13-16,18-20H2,1-2H3/t23?,24?,25?,31-,32-,33-,35?/m1/s1
InChIKeyZZELNUSLKLSRHE-UHUCZFSXSA-N
XLogP7.19
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,10bS)-1-(adamantane-1-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-2,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline-3,3-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,10bS)-1-(adamantane-1-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-2,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline-3,3-dicarbonitrile?
The IUPAC name of (1R,2S,10bS)-1-(adamantane-1-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-2,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline-3,3-dicarbonitrile (CID 129428300) is (1R,2S,10bS)-1-(adamantane-1-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-2,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline-3,3-dicarbonitrile.
What is the SMILES notation for (1R,2S,10bS)-1-(adamantane-1-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-2,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline-3,3-dicarbonitrile?
The canonical SMILES for (1R,2S,10bS)-1-(adamantane-1-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-2,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline-3,3-dicarbonitrile is CCCCOc1ccc([C@@H]2[C@@H](C(=O)C34CC5CC(CC(C5)C3)C4)[C@H]3c4ccccc4C=CN3C2(C#N)C#N)cc1OC.
What is the InChIKey of (1R,2S,10bS)-1-(adamantane-1-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-2,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline-3,3-dicarbonitrile?
The InChIKey is ZZELNUSLKLSRHE-UHUCZFSXSA-N. The full InChI is InChI=1S/C36H39N3O3/c1-3-4-13-42-29-10-9-27(17-30(29)41-2)32-31(34(40)35-18-23-14-24(19-35)16-25(15-23)20-35)33-28-8-6-5-7-26(28)11-12-39(33)36(32,21-37)22-38/h5-12,17,23-25,31-33H,3-4,13-16,18-20H2,1-2H3/t23?,24?,25?,31-,32-,33-,35?/m1/s1.
What are the key properties of (1R,2S,10bS)-1-(adamantane-1-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-2,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline-3,3-dicarbonitrile?
(1R,2S,10bS)-1-(adamantane-1-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-2,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline-3,3-dicarbonitrile has a molecular weight of 561.73 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,10bS)-1-(adamantane-1-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-2,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline-3,3-dicarbonitrile is sourced from PubChem (CID 129428300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).