4-[(4aR,5S,10bR)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-methylbenzoic acid

C20H20ClNO3 — CID 71745117

IUPAC4-[(4aR,5S,10bR)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1[C@H]1Nc2ccc(Cl)cc2[C@@H]2OCCC[C@H]12
InChIInChI=1S/C20H20ClNO3/c1-11-9-12(20(23)24)4-6-14(11)18-15-3-2-8-25-19(15)16-10-13(21)5-7-17(16)22-18/h4-7,9-10,15,18-19,22H,2-3,8H2,1H3,(H,23,24)/t15-,18-,19-/m1/s1
InChIKeyNNUPTELPCSDVKM-ATZDWAIDSA-N
MW357.84 g/mol
LogP4.98
Rot. Bonds2

About 4-[(4aR,5S,10bR)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-methylbenzoic acid

4-[(4aR,5S,10bR)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-methylbenzoic acid (PubChem CID 71745117) has the molecular formula C20H20ClNO3 and a molecular weight of 357.84 g/mol. Its IUPAC name is 4-[(4aR,5S,10bR)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(4aR,5S,10bR)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-methylbenzoic acid
PubChem CID71745117
Molecular FormulaC20H20ClNO3
Molecular Weight357.84 g/mol
Exact Mass357.11
IUPAC Name4-[(4aR,5S,10bR)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1[C@H]1Nc2ccc(Cl)cc2[C@@H]2OCCC[C@H]12
InChIInChI=1S/C20H20ClNO3/c1-11-9-12(20(23)24)4-6-14(11)18-15-3-2-8-25-19(15)16-10-13(21)5-7-17(16)22-18/h4-7,9-10,15,18-19,22H,2-3,8H2,1H3,(H,23,24)/t15-,18-,19-/m1/s1
InChIKeyNNUPTELPCSDVKM-ATZDWAIDSA-N
XLogP4.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(4aR,5S,10bR)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,5S,10bR)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[(4aR,5S,10bR)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-methylbenzoic acid (CID 71745117) is 4-[(4aR,5S,10bR)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(4aR,5S,10bR)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[(4aR,5S,10bR)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1[C@H]1Nc2ccc(Cl)cc2[C@@H]2OCCC[C@H]12.
What is the InChIKey of 4-[(4aR,5S,10bR)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-methylbenzoic acid?
The InChIKey is NNUPTELPCSDVKM-ATZDWAIDSA-N. The full InChI is InChI=1S/C20H20ClNO3/c1-11-9-12(20(23)24)4-6-14(11)18-15-3-2-8-25-19(15)16-10-13(21)5-7-17(16)22-18/h4-7,9-10,15,18-19,22H,2-3,8H2,1H3,(H,23,24)/t15-,18-,19-/m1/s1.
What are the key properties of 4-[(4aR,5S,10bR)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-methylbenzoic acid?
4-[(4aR,5S,10bR)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-methylbenzoic acid has a molecular weight of 357.84 g/mol, XLogP of 4.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,5S,10bR)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-methylbenzoic acid is sourced from PubChem (CID 71745117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).