5-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile

C18H19N3O3 — CID 96570569

IUPAC5-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
SMILESCOc1cc(OC)cc([C@@H]2CCN(C(=O)c3cc(C#N)c[nH]3)C2)c1
InChIInChI=1S/C18H19N3O3/c1-23-15-6-14(7-16(8-15)24-2)13-3-4-21(11-13)18(22)17-5-12(9-19)10-20-17/h5-8,10,13,20H,3-4,11H2,1-2H3/t13-/m1/s1
InChIKeyLZCQBJHQNFQYNY-CYBMUJFWSA-N
MW325.37 g/mol
LogP2.53
Rot. Bonds4

About 5-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile

5-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile (PubChem CID 96570569) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 5-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
PubChem CID96570569
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name5-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
SMILESCOc1cc(OC)cc([C@@H]2CCN(C(=O)c3cc(C#N)c[nH]3)C2)c1
InChIInChI=1S/C18H19N3O3/c1-23-15-6-14(7-16(8-15)24-2)13-3-4-21(11-13)18(22)17-5-12(9-19)10-20-17/h5-8,10,13,20H,3-4,11H2,1-2H3/t13-/m1/s1
InChIKeyLZCQBJHQNFQYNY-CYBMUJFWSA-N
XLogP2.53
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3S)-3-piperidin-1-ylpyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 125130874
5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-1H-pyrrole-3-carbonitrile
CID 71861409
5-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 125170629
5-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile
CID 166619963
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-1H-pyrrole-3-carbonitrile
CID 127403442
5-[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carbonitrile
CID 124608338
[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 119814158
5-(6-hydroxy-4-propyl-1,4-diazepane-1-carbonyl)-1H-pyrrole-3-carbonitrile
CID 74234065
5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 122138010
[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-(6-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 126778912
5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 71856507
5-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 126439587

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile (CID 96570569) is 5-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile is COc1cc(OC)cc([C@@H]2CCN(C(=O)c3cc(C#N)c[nH]3)C2)c1.
What is the InChIKey of 5-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile?
The InChIKey is LZCQBJHQNFQYNY-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-23-15-6-14(7-16(8-15)24-2)13-3-4-21(11-13)18(22)17-5-12(9-19)10-20-17/h5-8,10,13,20H,3-4,11H2,1-2H3/t13-/m1/s1.
What are the key properties of 5-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile?
5-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile has a molecular weight of 325.37 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 96570569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).