(3aR,4S,7aR)-3-amino-1,1-dimethoxy-6-methyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile

C18H19N5O2 — CID 1418246

IUPAC(3aR,4S,7aR)-3-amino-1,1-dimethoxy-6-methyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile
SMILESCOC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccccc3)NC(C)=C[C@@]12C#N
InChIInChI=1S/C18H19N5O2/c1-12-9-16(10-19)17(11-20,15(21)23-18(16,24-2)25-3)14(22-12)13-7-5-4-6-8-13/h4-9,14,22H,1-3H3,(H2,21,23)/t14-,16-,17+/m0/s1
InChIKeyHWKYPXMEMPTAHC-BHYGNILZSA-N
MW337.38 g/mol
LogP1.57
Rot. Bonds3

About (3aR,4S,7aR)-3-amino-1,1-dimethoxy-6-methyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile

(3aR,4S,7aR)-3-amino-1,1-dimethoxy-6-methyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile (PubChem CID 1418246) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is (3aR,4S,7aR)-3-amino-1,1-dimethoxy-6-methyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile.

Molecular Properties

Compound Name(3aR,4S,7aR)-3-amino-1,1-dimethoxy-6-methyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile
PubChem CID1418246
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name(3aR,4S,7aR)-3-amino-1,1-dimethoxy-6-methyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile
SMILESCOC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccccc3)NC(C)=C[C@@]12C#N
InChIInChI=1S/C18H19N5O2/c1-12-9-16(10-19)17(11-20,15(21)23-18(16,24-2)25-3)14(22-12)13-7-5-4-6-8-13/h4-9,14,22H,1-3H3,(H2,21,23)/t14-,16-,17+/m0/s1
InChIKeyHWKYPXMEMPTAHC-BHYGNILZSA-N
XLogP1.57
TPSA116.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3'aR,4'R,7'aR)-3'-amino-6'-methyl-4'-phenylspiro[1,3-dioxolane-2,1'-4,5-dihydropyrrolo[3,4-c]pyridine]-3'a,7'a-dicarbonitrile
CID 6545819
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-phenyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127431
(1R,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98147837
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127467
(1S,5S,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98065762
(1R,5R,6S)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98398723
(3aR,4R,7aR)-3-amino-1,1-bis(ethylsulfanyl)-6,7-dimethyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile
CID 7191005
(1S,5R,6S)-2-amino-6-(4-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 706842
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127449
(1R,5R,6S)-2-amino-6-(3-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98398727
2-amino-4,4-dimethoxy-6-pyridin-2-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3359193
2-amino-6-(2-bromophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3356305

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aR)-3-amino-1,1-dimethoxy-6-methyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile?
The IUPAC name of (3aR,4S,7aR)-3-amino-1,1-dimethoxy-6-methyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile (CID 1418246) is (3aR,4S,7aR)-3-amino-1,1-dimethoxy-6-methyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile.
What is the SMILES notation for (3aR,4S,7aR)-3-amino-1,1-dimethoxy-6-methyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile?
The canonical SMILES for (3aR,4S,7aR)-3-amino-1,1-dimethoxy-6-methyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile is COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccccc3)NC(C)=C[C@@]12C#N.
What is the InChIKey of (3aR,4S,7aR)-3-amino-1,1-dimethoxy-6-methyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile?
The InChIKey is HWKYPXMEMPTAHC-BHYGNILZSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-12-9-16(10-19)17(11-20,15(21)23-18(16,24-2)25-3)14(22-12)13-7-5-4-6-8-13/h4-9,14,22H,1-3H3,(H2,21,23)/t14-,16-,17+/m0/s1.
What are the key properties of (3aR,4S,7aR)-3-amino-1,1-dimethoxy-6-methyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile?
(3aR,4S,7aR)-3-amino-1,1-dimethoxy-6-methyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile has a molecular weight of 337.38 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aR)-3-amino-1,1-dimethoxy-6-methyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile is sourced from PubChem (CID 1418246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).