(2R,3R,10bS)-3-(adamantane-1-carbonyl)-2-(3-methoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile

C32H32N3O2+ — CID 11946713

IUPAC(2R,3R,10bS)-3-(adamantane-1-carbonyl)-2-(3-methoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile
SMILESCOc1cccc([C@H]2[C@H](C(=O)C34CC5CC(CC(C5)C3)C4)[NH+]3C=Cc4ccccc4[C@H]3C2(C#N)C#N)c1
InChIInChI=1S/C32H31N3O2/c1-37-25-7-4-6-24(14-25)27-28(30(36)31-15-20-11-21(16-31)13-22(12-20)17-31)35-10-9-23-5-2-3-8-26(23)29(35)32(27,18-33)19-34/h2-10,14,20-22,27-29H,11-13,15-17H2,1H3/p+1/t20?,21?,22?,27-,28+,29-,31?/m0/s1
InChIKeyZTNSWQZMWRWBBY-SOHPDCFESA-O
MW490.63 g/mol
LogP4.59
Rot. Bonds4

About (2R,3R,10bS)-3-(adamantane-1-carbonyl)-2-(3-methoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile

(2R,3R,10bS)-3-(adamantane-1-carbonyl)-2-(3-methoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile (PubChem CID 11946713) has the molecular formula C32H32N3O2+ and a molecular weight of 490.63 g/mol. Its IUPAC name is (2R,3R,10bS)-3-(adamantane-1-carbonyl)-2-(3-methoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2R,3R,10bS)-3-(adamantane-1-carbonyl)-2-(3-methoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile
PubChem CID11946713
Molecular FormulaC32H32N3O2+
Molecular Weight490.63 g/mol
Exact Mass490.25
IUPAC Name(2R,3R,10bS)-3-(adamantane-1-carbonyl)-2-(3-methoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile
SMILESCOc1cccc([C@H]2[C@H](C(=O)C34CC5CC(CC(C5)C3)C4)[NH+]3C=Cc4ccccc4[C@H]3C2(C#N)C#N)c1
InChIInChI=1S/C32H31N3O2/c1-37-25-7-4-6-24(14-25)27-28(30(36)31-15-20-11-21(16-31)13-22(12-20)17-31)35-10-9-23-5-2-3-8-26(23)29(35)32(27,18-33)19-34/h2-10,14,20-22,27-29H,11-13,15-17H2,1H3/p+1/t20?,21?,22?,27-,28+,29-,31?/m0/s1
InChIKeyZTNSWQZMWRWBBY-SOHPDCFESA-O
XLogP4.59
TPSA78.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3R,10bS)-3-(adamantane-1-carbonyl)-2-(3-methoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile with MolForge

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Related Compounds

(2S,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide
CID 7524407
(2R,3R,10bS)-1,1-dicyano-2-(3-iodophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide
CID 11946701
(2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(3-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile
CID 6584373
(2R,3S,10bR)-3-acetyl-2-(4-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile
CID 7242336
(2R,3R,10bS)-1,1-dicyano-2-[2-(trifluoromethyl)phenyl]-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide
CID 11890058
(2R,3R,10bS)-1,1-dicyano-2-(furan-2-yl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide
CID 2020528
(2S,3R,10bS)-3-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 11946707
(2R,3S,10bR)-3-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 26916234
(2S,3R)-3-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 11835885
(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
(2S,3S,10bR)-3-benzoyl-2-(3,5-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 1215669
1-(adamantane-1-carbonyl)-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5028793

Frequently Asked Questions

What is the IUPAC name of (2R,3R,10bS)-3-(adamantane-1-carbonyl)-2-(3-methoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile?
The IUPAC name of (2R,3R,10bS)-3-(adamantane-1-carbonyl)-2-(3-methoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile (CID 11946713) is (2R,3R,10bS)-3-(adamantane-1-carbonyl)-2-(3-methoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile.
What is the SMILES notation for (2R,3R,10bS)-3-(adamantane-1-carbonyl)-2-(3-methoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile?
The canonical SMILES for (2R,3R,10bS)-3-(adamantane-1-carbonyl)-2-(3-methoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile is COc1cccc([C@H]2[C@H](C(=O)C34CC5CC(CC(C5)C3)C4)[NH+]3C=Cc4ccccc4[C@H]3C2(C#N)C#N)c1.
What is the InChIKey of (2R,3R,10bS)-3-(adamantane-1-carbonyl)-2-(3-methoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile?
The InChIKey is ZTNSWQZMWRWBBY-SOHPDCFESA-O. The full InChI is InChI=1S/C32H31N3O2/c1-37-25-7-4-6-24(14-25)27-28(30(36)31-15-20-11-21(16-31)13-22(12-20)17-31)35-10-9-23-5-2-3-8-26(23)29(35)32(27,18-33)19-34/h2-10,14,20-22,27-29H,11-13,15-17H2,1H3/p+1/t20?,21?,22?,27-,28+,29-,31?/m0/s1.
What are the key properties of (2R,3R,10bS)-3-(adamantane-1-carbonyl)-2-(3-methoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile?
(2R,3R,10bS)-3-(adamantane-1-carbonyl)-2-(3-methoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile has a molecular weight of 490.63 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,10bS)-3-(adamantane-1-carbonyl)-2-(3-methoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile is sourced from PubChem (CID 11946713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).