(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

C18H17N5O2 — CID 6545819

IUPAC(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
SMILESCC1=C[C@@]2(C#N)C3(N=C(N)[C@@]2(C#N)[C@@H](c2ccccc2)N1)OCCO3
InChIInChI=1S/C18H17N5O2/c1-12-9-16(10-19)17(11-20,14(22-12)13-5-3-2-4-6-13)15(21)23-18(16)24-7-8-25-18/h2-6,9,14,22H,7-8H2,1H3,(H2,21,23)/t14-,16+,17-/m1/s1
InChIKeyLAOBLBUPVWWWQV-HYVNUMGLSA-N
MW335.37 g/mol
LogP1.33
Rot. Bonds1

About (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

(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 (PubChem CID 6545819) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6545819
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name(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
SMILESCC1=C[C@@]2(C#N)C3(N=C(N)[C@@]2(C#N)[C@@H](c2ccccc2)N1)OCCO3
InChIInChI=1S/C18H17N5O2/c1-12-9-16(10-19)17(11-20,14(22-12)13-5-3-2-4-6-13)15(21)23-18(16)24-7-8-25-18/h2-6,9,14,22H,7-8H2,1H3,(H2,21,23)/t14-,16+,17-/m1/s1
InChIKeyLAOBLBUPVWWWQV-HYVNUMGLSA-N
XLogP1.33
TPSA116.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(3aR,4S,7aR)-3-amino-1,1-dimethoxy-6-methyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile
CID 1418246
(1'S,5'S,6'R)-2'-amino-6'-(4-methylphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 99736753
(1'R,5'S,6'R)-2'-amino-6'-(3-chlorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 26525013
2'-amino-6'-(3-chlorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 3354288
(1'R,5'R,6'R)-2'-amino-6'-(4-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 98067380
(1'R,5'R,6'S)-2'-amino-6'-(3-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 98066405
(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
5'-amino-7'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,3'-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene]-2',6'-dicarbonitrile
CID 664554
(1'S,5'R,6'R)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8023147
(1'S,5'R,6'S)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8023155
(1'S,5'R,6'R)-2'-amino-6'-(4-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7343860
(1'S,5'R,6'R)-2'-amino-6'-(furan-2-yl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7335249

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C[C@@]2(C#N)C3(N=C(N)[C@@]2(C#N)[C@@H](c2ccccc2)N1)OCCO3.
What is the InChIKey of (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?
The InChIKey is LAOBLBUPVWWWQV-HYVNUMGLSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-12-9-16(10-19)17(11-20,14(22-12)13-5-3-2-4-6-13)15(21)23-18(16)24-7-8-25-18/h2-6,9,14,22H,7-8H2,1H3,(H2,21,23)/t14-,16+,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 335.37 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6545819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).