1-[1-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl]phenyl]pyrrolidin-3-yl]-3-propan-2-ylurea

C24H34N4O2 — CID 24949302

IUPAC1-[1-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl]phenyl]pyrrolidin-3-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1CCN(c2ccc(C(=O)N3CCC[C@@H]4CCCC=C43)cc2)C1
InChIInChI=1S/C24H34N4O2/c1-17(2)25-24(30)26-20-13-15-27(16-20)21-11-9-19(10-12-21)23(29)28-14-5-7-18-6-3-4-8-22(18)28/h8-12,17-18,20H,3-7,13-16H2,1-2H3,(H2,25,26,30)/t18-,20?/m0/s1
InChIKeyWJBDAENEQXKXHR-LROBGIAVSA-N
MW410.56 g/mol
LogP3.89
Rot. Bonds4

About 1-[1-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl]phenyl]pyrrolidin-3-yl]-3-propan-2-ylurea

1-[1-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl]phenyl]pyrrolidin-3-yl]-3-propan-2-ylurea (PubChem CID 24949302) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[1-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl]phenyl]pyrrolidin-3-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[1-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl]phenyl]pyrrolidin-3-yl]-3-propan-2-ylurea
PubChem CID24949302
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Name1-[1-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl]phenyl]pyrrolidin-3-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1CCN(c2ccc(C(=O)N3CCC[C@@H]4CCCC=C43)cc2)C1
InChIInChI=1S/C24H34N4O2/c1-17(2)25-24(30)26-20-13-15-27(16-20)21-11-9-19(10-12-21)23(29)28-14-5-7-18-6-3-4-8-22(18)28/h8-12,17-18,20H,3-7,13-16H2,1-2H3,(H2,25,26,30)/t18-,20?/m0/s1
InChIKeyWJBDAENEQXKXHR-LROBGIAVSA-N
XLogP3.89
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[1-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl]phenyl]pyrrolidin-3-yl]-3-propan-2-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3-propan-2-ylurea
CID 95051733
1-(1-benzoylpyrrolidin-3-yl)-3-propan-2-ylurea
CID 53016498
1-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-propan-2-ylurea
CID 110821055
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethanone
CID 68573045
1-[(2R)-1-hydroxy-4-methylpentan-2-yl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea
CID 125131576
1-(1-hydroxybutan-2-yl)-3-[1-(4-methylphenyl)piperidin-3-yl]urea
CID 111508504
1-(2-hydroxy-1-phenylethyl)-3-(1-phenylpyrrolidin-3-yl)urea
CID 111106612
1-[(3R)-1-methylpyrrolidin-3-yl]-3-propan-2-ylurea
CID 59568945
1-cyclopropyl-3-[(3S)-1-phenylpyrrolidin-3-yl]urea
CID 95312527
1-(4-aminophenyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 82044943
N-[1-[4-[(4-piperidin-1-ylphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]propanamide
CID 91321572
N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 21087634

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl]phenyl]pyrrolidin-3-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[1-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl]phenyl]pyrrolidin-3-yl]-3-propan-2-ylurea (CID 24949302) is 1-[1-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl]phenyl]pyrrolidin-3-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[1-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl]phenyl]pyrrolidin-3-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[1-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl]phenyl]pyrrolidin-3-yl]-3-propan-2-ylurea is CC(C)NC(=O)NC1CCN(c2ccc(C(=O)N3CCC[C@@H]4CCCC=C43)cc2)C1.
What is the InChIKey of 1-[1-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl]phenyl]pyrrolidin-3-yl]-3-propan-2-ylurea?
The InChIKey is WJBDAENEQXKXHR-LROBGIAVSA-N. The full InChI is InChI=1S/C24H34N4O2/c1-17(2)25-24(30)26-20-13-15-27(16-20)21-11-9-19(10-12-21)23(29)28-14-5-7-18-6-3-4-8-22(18)28/h8-12,17-18,20H,3-7,13-16H2,1-2H3,(H2,25,26,30)/t18-,20?/m0/s1.
What are the key properties of 1-[1-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl]phenyl]pyrrolidin-3-yl]-3-propan-2-ylurea?
1-[1-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl]phenyl]pyrrolidin-3-yl]-3-propan-2-ylurea has a molecular weight of 410.56 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl]phenyl]pyrrolidin-3-yl]-3-propan-2-ylurea is sourced from PubChem (CID 24949302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).