4-[(3aR,6aS)-5-oxo-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzonitrile

C20H18N4O2 — CID 97386372

IUPAC4-[(3aR,6aS)-5-oxo-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CC[C@@H]3[C@@H]2CC(=O)N3Cc2ccncc2)cc1
InChIInChI=1S/C20H18N4O2/c21-12-14-1-3-16(4-2-14)20(26)23-10-7-17-18(23)11-19(25)24(17)13-15-5-8-22-9-6-15/h1-6,8-9,17-18H,7,10-11,13H2/t17-,18+/m1/s1
InChIKeyYFAXXJLGJXODHY-MSOLQXFVSA-N
MW346.39 g/mol
LogP1.97
Rot. Bonds3

About 4-[(3aR,6aS)-5-oxo-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzonitrile

4-[(3aR,6aS)-5-oxo-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzonitrile (PubChem CID 97386372) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-[(3aR,6aS)-5-oxo-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(3aR,6aS)-5-oxo-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzonitrile
PubChem CID97386372
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name4-[(3aR,6aS)-5-oxo-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CC[C@@H]3[C@@H]2CC(=O)N3Cc2ccncc2)cc1
InChIInChI=1S/C20H18N4O2/c21-12-14-1-3-16(4-2-14)20(26)23-10-7-17-18(23)11-19(25)24(17)13-15-5-8-22-9-6-15/h1-6,8-9,17-18H,7,10-11,13H2/t17-,18+/m1/s1
InChIKeyYFAXXJLGJXODHY-MSOLQXFVSA-N
XLogP1.97
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155863139
(3aR,6aS)-1-(3-methylthiophene-2-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386371
(3aS,6aR)-1-(2-methylfuran-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97378431
(3aR,6aS)-1-(6-methylpyridine-2-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124813072
(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124806845
(3aR,6aS)-1-(1-methyl-1,2,4-triazole-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155865335
(3aS,6aR)-1-(2-methylfuran-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155853764
(3aS,6aR)-1-(3-fluorobenzoyl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458743
(3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685676
4-[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]benzonitrile
CID 110201897
(3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155864491
4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 127022890

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6aS)-5-oxo-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzonitrile?
The IUPAC name of 4-[(3aR,6aS)-5-oxo-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzonitrile (CID 97386372) is 4-[(3aR,6aS)-5-oxo-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(3aR,6aS)-5-oxo-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[(3aR,6aS)-5-oxo-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CC[C@@H]3[C@@H]2CC(=O)N3Cc2ccncc2)cc1.
What is the InChIKey of 4-[(3aR,6aS)-5-oxo-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzonitrile?
The InChIKey is YFAXXJLGJXODHY-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H18N4O2/c21-12-14-1-3-16(4-2-14)20(26)23-10-7-17-18(23)11-19(25)24(17)13-15-5-8-22-9-6-15/h1-6,8-9,17-18H,7,10-11,13H2/t17-,18+/m1/s1.
What are the key properties of 4-[(3aR,6aS)-5-oxo-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzonitrile?
4-[(3aR,6aS)-5-oxo-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzonitrile has a molecular weight of 346.39 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,6aS)-5-oxo-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzonitrile is sourced from PubChem (CID 97386372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).