1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-(5-hydroxy-5,7-dimethyl-2-tricyclo[5.2.1.03,9]dec-3-enyl)urea

C29H30ClN3O3 — CID 123428318

IUPAC1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-(5-hydroxy-5,7-dimethyl-2-tricyclo[5.2.1.03,9]dec-3-enyl)urea
SMILESCC1(O)C=C2C3CC(C)(CC3C2NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)C1
InChIInChI=1S/C29H30ClN3O3/c1-28-11-21-22(12-28)25(23(21)13-29(2,36)16-28)32-27(35)31-14-17-15-33(19-6-4-3-5-7-19)24-10-18(30)8-9-20(24)26(17)34/h3-10,13,15,21-22,25,36H,11-12,14,16H2,1-2H3,(H2,31,32,35)
InChIKeyKPNUIIVXSGJWSB-UHFFFAOYSA-N
MW504.03 g/mol
LogP4.94
Rot. Bonds4

About 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-(5-hydroxy-5,7-dimethyl-2-tricyclo[5.2.1.03,9]dec-3-enyl)urea

1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-(5-hydroxy-5,7-dimethyl-2-tricyclo[5.2.1.03,9]dec-3-enyl)urea (PubChem CID 123428318) has the molecular formula C29H30ClN3O3 and a molecular weight of 504.03 g/mol. Its IUPAC name is 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-(5-hydroxy-5,7-dimethyl-2-tricyclo[5.2.1.03,9]dec-3-enyl)urea.

Molecular Properties

Compound Name1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-(5-hydroxy-5,7-dimethyl-2-tricyclo[5.2.1.03,9]dec-3-enyl)urea
PubChem CID123428318
Molecular FormulaC29H30ClN3O3
Molecular Weight504.03 g/mol
Exact Mass503.20
IUPAC Name1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-(5-hydroxy-5,7-dimethyl-2-tricyclo[5.2.1.03,9]dec-3-enyl)urea
SMILESCC1(O)C=C2C3CC(C)(CC3C2NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)C1
InChIInChI=1S/C29H30ClN3O3/c1-28-11-21-22(12-28)25(23(21)13-29(2,36)16-28)32-27(35)31-14-17-15-33(19-6-4-3-5-7-19)24-10-18(30)8-9-20(24)26(17)34/h3-10,13,15,21-22,25,36H,11-12,14,16H2,1-2H3,(H2,31,32,35)
InChIKeyKPNUIIVXSGJWSB-UHFFFAOYSA-N
XLogP4.94
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.03
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(4-hydroxy-4-methylpentanoyl)benzamide
CID 152823113
3-chloro-N-[(7-methoxy-4-oxo-1-phenylquinolin-3-yl)methyl]benzamide
CID 141352866
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-6-methoxypyridine-3-carboxamide
CID 71208877
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3H-indene-5-carboxamide
CID 147835638
1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71208229
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide
CID 71217358
tert-butyl 8-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-5,8-diazatricyclo[4.2.0.01,3]octane-5-carboxylate
CID 71230433
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-1-[(3-methoxyphenyl)methyl]-2-oxopyridine-4-carboxamide
CID 71217344
3-[[[[[1-(benzenesulfonyl)-3,4-dihydro-2H-pyridin-4-yl]amino]-cyclopropylidenemethyl]amino]methyl]-7-chloro-1-phenylquinolin-4-one
CID 163466162
3-(aminomethyl)-7-chloro-1-phenylquinolin-4-one;2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]carbamate
CID 157362753
tert-butyl 5-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 71209027
tert-butyl (1S,4S)-5-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 71208393

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-(5-hydroxy-5,7-dimethyl-2-tricyclo[5.2.1.03,9]dec-3-enyl)urea?
The IUPAC name of 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-(5-hydroxy-5,7-dimethyl-2-tricyclo[5.2.1.03,9]dec-3-enyl)urea (CID 123428318) is 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-(5-hydroxy-5,7-dimethyl-2-tricyclo[5.2.1.03,9]dec-3-enyl)urea.
What is the SMILES notation for 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-(5-hydroxy-5,7-dimethyl-2-tricyclo[5.2.1.03,9]dec-3-enyl)urea?
The canonical SMILES for 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-(5-hydroxy-5,7-dimethyl-2-tricyclo[5.2.1.03,9]dec-3-enyl)urea is CC1(O)C=C2C3CC(C)(CC3C2NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)C1.
What is the InChIKey of 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-(5-hydroxy-5,7-dimethyl-2-tricyclo[5.2.1.03,9]dec-3-enyl)urea?
The InChIKey is KPNUIIVXSGJWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O3/c1-28-11-21-22(12-28)25(23(21)13-29(2,36)16-28)32-27(35)31-14-17-15-33(19-6-4-3-5-7-19)24-10-18(30)8-9-20(24)26(17)34/h3-10,13,15,21-22,25,36H,11-12,14,16H2,1-2H3,(H2,31,32,35).
What are the key properties of 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-(5-hydroxy-5,7-dimethyl-2-tricyclo[5.2.1.03,9]dec-3-enyl)urea?
1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-(5-hydroxy-5,7-dimethyl-2-tricyclo[5.2.1.03,9]dec-3-enyl)urea has a molecular weight of 504.03 g/mol, XLogP of 4.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-(5-hydroxy-5,7-dimethyl-2-tricyclo[5.2.1.03,9]dec-3-enyl)urea is sourced from PubChem (CID 123428318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).