1-(3,4-dichlorophenyl)-3-[4-[3-(3-oxo-3-quinolin-6-ylpropyl)piperidin-1-yl]piperidin-1-yl]urea

C29H33Cl2N5O2 — CID 158879085

IUPAC1-(3,4-dichlorophenyl)-3-[4-[3-(3-oxo-3-quinolin-6-ylpropyl)piperidin-1-yl]piperidin-1-yl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)NN1CCC(N2CCCC(CCC(=O)c3ccc4ncccc4c3)C2)CC1
InChIInChI=1S/C29H33Cl2N5O2/c30-25-8-7-23(18-26(25)31)33-29(38)34-36-15-11-24(12-16-36)35-14-2-3-20(19-35)5-10-28(37)22-6-9-27-21(17-22)4-1-13-32-27/h1,4,6-9,13,17-18,20,24H,2-3,5,10-12,14-16,19H2,(H2,33,34,38)
InChIKeyMSCVHPCESGOTTM-UHFFFAOYSA-N
MW554.52 g/mol
LogP6.42
Rot. Bonds7

About 1-(3,4-dichlorophenyl)-3-[4-[3-(3-oxo-3-quinolin-6-ylpropyl)piperidin-1-yl]piperidin-1-yl]urea

1-(3,4-dichlorophenyl)-3-[4-[3-(3-oxo-3-quinolin-6-ylpropyl)piperidin-1-yl]piperidin-1-yl]urea (PubChem CID 158879085) has the molecular formula C29H33Cl2N5O2 and a molecular weight of 554.52 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[4-[3-(3-oxo-3-quinolin-6-ylpropyl)piperidin-1-yl]piperidin-1-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[4-[3-(3-oxo-3-quinolin-6-ylpropyl)piperidin-1-yl]piperidin-1-yl]urea
PubChem CID158879085
Molecular FormulaC29H33Cl2N5O2
Molecular Weight554.52 g/mol
Exact Mass553.20
IUPAC Name1-(3,4-dichlorophenyl)-3-[4-[3-(3-oxo-3-quinolin-6-ylpropyl)piperidin-1-yl]piperidin-1-yl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)NN1CCC(N2CCCC(CCC(=O)c3ccc4ncccc4c3)C2)CC1
InChIInChI=1S/C29H33Cl2N5O2/c30-25-8-7-23(18-26(25)31)33-29(38)34-36-15-11-24(12-16-36)35-14-2-3-20(19-35)5-10-28(37)22-6-9-27-21(17-22)4-1-13-32-27/h1,4,6-9,13,17-18,20,24H,2-3,5,10-12,14-16,19H2,(H2,33,34,38)
InChIKeyMSCVHPCESGOTTM-UHFFFAOYSA-N
XLogP6.42
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.52
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3,4-dichlorophenyl)-3-[4-[3-(3-oxo-3-quinolin-6-ylpropyl)piperidin-1-yl]piperidin-1-yl]urea with MolForge

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Related Compounds

3-[1-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one
CID 158342672
3-[1-[1-(cyclohexylmethyl)piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one;bis(3-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]-1-(1H-inden-5-yl)propan-1-one);N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]-2-methoxybenzamide;molecular hydrogen
CID 161119371
3-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]-1-(1H-inden-5-yl)propan-1-one
CID 161119372
2-chloro-N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]benzamide;3-[1-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one;3-[1-[1-[(3,4-dichlorophenyl)methyl]-4-methylpiperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one;N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]naphthalene-1-carboxamide;3-[1-[1-[(2,5-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one;3-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one;molecular hydrogen
CID 158342671
N-(3,4-dichlorophenyl)-4-[[(3S)-1-[1-(thian-4-yl)piperidin-4-yl]piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 67220007
N-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxamide
CID 62356957
[4-[(3S,4R)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 129118147
4-(oxolan-2-yl)-1-quinolin-6-ylbutan-1-one
CID 65167269
N-(3,4-dichlorophenyl)quinoline-7-carboxamide
CID 142343714
N-[4-chloro-3-[[4-(cyclopentylcarbamoyl)piperidin-1-yl]methyl]phenyl]quinoline-6-carboxamide
CID 72703844
[3-(methylaminomethyl)piperidin-1-yl]-quinolin-6-ylmethanone;dihydrochloride
CID 119398124
2-(cyclopropylmethylamino)-N-quinolin-6-ylacetamide
CID 62634785

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-[3-(3-oxo-3-quinolin-6-ylpropyl)piperidin-1-yl]piperidin-1-yl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-[3-(3-oxo-3-quinolin-6-ylpropyl)piperidin-1-yl]piperidin-1-yl]urea (CID 158879085) is 1-(3,4-dichlorophenyl)-3-[4-[3-(3-oxo-3-quinolin-6-ylpropyl)piperidin-1-yl]piperidin-1-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[4-[3-(3-oxo-3-quinolin-6-ylpropyl)piperidin-1-yl]piperidin-1-yl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[4-[3-(3-oxo-3-quinolin-6-ylpropyl)piperidin-1-yl]piperidin-1-yl]urea is O=C(Nc1ccc(Cl)c(Cl)c1)NN1CCC(N2CCCC(CCC(=O)c3ccc4ncccc4c3)C2)CC1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[4-[3-(3-oxo-3-quinolin-6-ylpropyl)piperidin-1-yl]piperidin-1-yl]urea?
The InChIKey is MSCVHPCESGOTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N5O2/c30-25-8-7-23(18-26(25)31)33-29(38)34-36-15-11-24(12-16-36)35-14-2-3-20(19-35)5-10-28(37)22-6-9-27-21(17-22)4-1-13-32-27/h1,4,6-9,13,17-18,20,24H,2-3,5,10-12,14-16,19H2,(H2,33,34,38).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[4-[3-(3-oxo-3-quinolin-6-ylpropyl)piperidin-1-yl]piperidin-1-yl]urea?
1-(3,4-dichlorophenyl)-3-[4-[3-(3-oxo-3-quinolin-6-ylpropyl)piperidin-1-yl]piperidin-1-yl]urea has a molecular weight of 554.52 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[4-[3-(3-oxo-3-quinolin-6-ylpropyl)piperidin-1-yl]piperidin-1-yl]urea is sourced from PubChem (CID 158879085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).