(4aS,5R,10bS)-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C18H18ClNO — CID 102394845

IUPAC(4aS,5R,10bS)-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESClc1cccc([C@@H]2Nc3ccccc3[C@H]3OCCC[C@H]32)c1
InChIInChI=1S/C18H18ClNO/c19-13-6-3-5-12(11-13)17-15-8-4-10-21-18(15)14-7-1-2-9-16(14)20-17/h1-3,5-7,9,11,15,17-18,20H,4,8,10H2/t15-,17-,18+/m0/s1
InChIKeyKVRQBSSYAHKHAV-RYQLBKOJSA-N
MW299.80 g/mol
LogP4.97
Rot. Bonds1

About (4aS,5R,10bS)-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aS,5R,10bS)-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 102394845) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is (4aS,5R,10bS)-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID102394845
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name(4aS,5R,10bS)-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESClc1cccc([C@@H]2Nc3ccccc3[C@H]3OCCC[C@H]32)c1
InChIInChI=1S/C18H18ClNO/c19-13-6-3-5-12(11-13)17-15-8-4-10-21-18(15)14-7-1-2-9-16(14)20-17/h1-3,5-7,9,11,15,17-18,20H,4,8,10H2/t15-,17-,18+/m0/s1
InChIKeyKVRQBSSYAHKHAV-RYQLBKOJSA-N
XLogP4.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5R,10bS)-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 102394845) is (4aS,5R,10bS)-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5R,10bS)-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is Clc1cccc([C@@H]2Nc3ccccc3[C@H]3OCCC[C@H]32)c1.
What is the InChIKey of (4aS,5R,10bS)-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is KVRQBSSYAHKHAV-RYQLBKOJSA-N. The full InChI is InChI=1S/C18H18ClNO/c19-13-6-3-5-12(11-13)17-15-8-4-10-21-18(15)14-7-1-2-9-16(14)20-17/h1-3,5-7,9,11,15,17-18,20H,4,8,10H2/t15-,17-,18+/m0/s1.
What are the key properties of (4aS,5R,10bS)-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 299.80 g/mol, XLogP of 4.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 102394845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).