1-[(4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]-3-(2,3-dichlorophenyl)urea

C25H29Cl2N3O2 — CID 126634198

IUPAC1-[(4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]-3-(2,3-dichlorophenyl)urea
SMILESO=C(Nc1ccc2c(c1)C1OCCC[C@H]1[C@@H](C1CCCCC1)N2)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C25H29Cl2N3O2/c26-19-9-4-10-21(22(19)27)30-25(31)28-16-11-12-20-18(14-16)24-17(8-5-13-32-24)23(29-20)15-6-2-1-3-7-15/h4,9-12,14-15,17,23-24,29H,1-3,5-8,13H2,(H2,28,30,31)/t17-,23+,24?/m0/s1
InChIKeyMNLYICLNJQDUKG-HDTCWFHRSA-N
MW474.43 g/mol
LogP7.48
Rot. Bonds3

About 1-[(4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]-3-(2,3-dichlorophenyl)urea

1-[(4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]-3-(2,3-dichlorophenyl)urea (PubChem CID 126634198) has the molecular formula C25H29Cl2N3O2 and a molecular weight of 474.43 g/mol. Its IUPAC name is 1-[(4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[(4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]-3-(2,3-dichlorophenyl)urea
PubChem CID126634198
Molecular FormulaC25H29Cl2N3O2
Molecular Weight474.43 g/mol
Exact Mass473.16
IUPAC Name1-[(4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]-3-(2,3-dichlorophenyl)urea
SMILESO=C(Nc1ccc2c(c1)C1OCCC[C@H]1[C@@H](C1CCCCC1)N2)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C25H29Cl2N3O2/c26-19-9-4-10-21(22(19)27)30-25(31)28-16-11-12-20-18(14-16)24-17(8-5-13-32-24)23(29-20)15-6-2-1-3-7-15/h4,9-12,14-15,17,23-24,29H,1-3,5-8,13H2,(H2,28,30,31)/t17-,23+,24?/m0/s1
InChIKeyMNLYICLNJQDUKG-HDTCWFHRSA-N
XLogP7.48
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.43
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]-3-(2,3-dichlorophenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]-3-(2,3-dichlorophenyl)urea?
The IUPAC name of 1-[(4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]-3-(2,3-dichlorophenyl)urea (CID 126634198) is 1-[(4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]-3-(2,3-dichlorophenyl)urea.
What is the SMILES notation for 1-[(4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]-3-(2,3-dichlorophenyl)urea?
The canonical SMILES for 1-[(4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]-3-(2,3-dichlorophenyl)urea is O=C(Nc1ccc2c(c1)C1OCCC[C@H]1[C@@H](C1CCCCC1)N2)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 1-[(4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]-3-(2,3-dichlorophenyl)urea?
The InChIKey is MNLYICLNJQDUKG-HDTCWFHRSA-N. The full InChI is InChI=1S/C25H29Cl2N3O2/c26-19-9-4-10-21(22(19)27)30-25(31)28-16-11-12-20-18(14-16)24-17(8-5-13-32-24)23(29-20)15-6-2-1-3-7-15/h4,9-12,14-15,17,23-24,29H,1-3,5-8,13H2,(H2,28,30,31)/t17-,23+,24?/m0/s1.
What are the key properties of 1-[(4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]-3-(2,3-dichlorophenyl)urea?
1-[(4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 474.43 g/mol, XLogP of 7.48, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 126634198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).