(3aR,4R)-4-cyano-N-(3-methoxyphenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carboxamide

C21H21N3O2 — CID 11919026

IUPAC(3aR,4R)-4-cyano-N-(3-methoxyphenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carboxamide
SMILESCOc1cccc(NC(=O)[C@]2(C#N)Cc3ccccc3N3CCC[C@@H]32)c1
InChIInChI=1S/C21H21N3O2/c1-26-17-8-4-7-16(12-17)23-20(25)21(14-22)13-15-6-2-3-9-18(15)24-11-5-10-19(21)24/h2-4,6-9,12,19H,5,10-11,13H2,1H3,(H,23,25)/t19-,21+/m1/s1
InChIKeyZNKAYEUCVTXDGU-CTNGQTDRSA-N
MW347.42 g/mol
LogP3.37
Rot. Bonds3

About (3aR,4R)-4-cyano-N-(3-methoxyphenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carboxamide

(3aR,4R)-4-cyano-N-(3-methoxyphenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carboxamide (PubChem CID 11919026) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (3aR,4R)-4-cyano-N-(3-methoxyphenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carboxamide.

Molecular Properties

Compound Name(3aR,4R)-4-cyano-N-(3-methoxyphenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carboxamide
PubChem CID11919026
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(3aR,4R)-4-cyano-N-(3-methoxyphenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carboxamide
SMILESCOc1cccc(NC(=O)[C@]2(C#N)Cc3ccccc3N3CCC[C@@H]32)c1
InChIInChI=1S/C21H21N3O2/c1-26-17-8-4-7-16(12-17)23-20(25)21(14-22)13-15-6-2-3-9-18(15)24-11-5-10-19(21)24/h2-4,6-9,12,19H,5,10-11,13H2,1H3,(H,23,25)/t19-,21+/m1/s1
InChIKeyZNKAYEUCVTXDGU-CTNGQTDRSA-N
XLogP3.37
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338657
1-cyano-N-(3-methoxyphenyl)-3-methylcyclobutane-1-carboxamide
CID 80501151
1-(2,3-dihydroindole-1-carbonyl)-N-(3-methoxyphenyl)cyclopropane-1-carboxamide
CID 108981079
1-[(3-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 55034694
(4aS,5S)-3-cyclopentyl-N-(3-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119092
(2R)-1-N,2-N-bis(3-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468886
(2R)-2-N-(3-methoxyphenyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 51552699
2-N-(3-methoxyphenyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 24792717
phenyl (2S)-2-[(3-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 774408
phenyl 2-[(3-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3127519
N-(3-methoxyphenyl)-1-phenylcyclopentane-1-carboxamide
CID 1455676
N-(3-methoxyphenyl)-1-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108972063

Frequently Asked Questions

What is the IUPAC name of (3aR,4R)-4-cyano-N-(3-methoxyphenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carboxamide?
The IUPAC name of (3aR,4R)-4-cyano-N-(3-methoxyphenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carboxamide (CID 11919026) is (3aR,4R)-4-cyano-N-(3-methoxyphenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carboxamide.
What is the SMILES notation for (3aR,4R)-4-cyano-N-(3-methoxyphenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carboxamide?
The canonical SMILES for (3aR,4R)-4-cyano-N-(3-methoxyphenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carboxamide is COc1cccc(NC(=O)[C@]2(C#N)Cc3ccccc3N3CCC[C@@H]32)c1.
What is the InChIKey of (3aR,4R)-4-cyano-N-(3-methoxyphenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carboxamide?
The InChIKey is ZNKAYEUCVTXDGU-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-26-17-8-4-7-16(12-17)23-20(25)21(14-22)13-15-6-2-3-9-18(15)24-11-5-10-19(21)24/h2-4,6-9,12,19H,5,10-11,13H2,1H3,(H,23,25)/t19-,21+/m1/s1.
What are the key properties of (3aR,4R)-4-cyano-N-(3-methoxyphenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carboxamide?
(3aR,4R)-4-cyano-N-(3-methoxyphenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R)-4-cyano-N-(3-methoxyphenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carboxamide is sourced from PubChem (CID 11919026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).