(3S)-1-[[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-methylpiperidin-3-ol

C23H23ClN2O3 — CID 95893706

IUPAC(3S)-1-[[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-methylpiperidin-3-ol
SMILESC[C@]1(O)CCCN(Cc2cc3cc4c(cc3nc2-c2ccc(Cl)cc2)OCO4)C1
InChIInChI=1S/C23H23ClN2O3/c1-23(27)7-2-8-26(13-23)12-17-9-16-10-20-21(29-14-28-20)11-19(16)25-22(17)15-3-5-18(24)6-4-15/h3-6,9-11,27H,2,7-8,12-14H2,1H3/t23-/m0/s1
InChIKeySAKQJPNBTVQBSJ-QHCPKHFHSA-N
MW410.90 g/mol
LogP4.63
Rot. Bonds3

About (3S)-1-[[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-methylpiperidin-3-ol

(3S)-1-[[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-methylpiperidin-3-ol (PubChem CID 95893706) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is (3S)-1-[[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-methylpiperidin-3-ol
PubChem CID95893706
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name(3S)-1-[[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-methylpiperidin-3-ol
SMILESC[C@]1(O)CCCN(Cc2cc3cc4c(cc3nc2-c2ccc(Cl)cc2)OCO4)C1
InChIInChI=1S/C23H23ClN2O3/c1-23(27)7-2-8-26(13-23)12-17-9-16-10-20-21(29-14-28-20)11-19(16)25-22(17)15-3-5-18(24)6-4-15/h3-6,9-11,27H,2,7-8,12-14H2,1H3/t23-/m0/s1
InChIKeySAKQJPNBTVQBSJ-QHCPKHFHSA-N
XLogP4.63
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-methylpiperidin-3-ol?
The IUPAC name of (3S)-1-[[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-methylpiperidin-3-ol (CID 95893706) is (3S)-1-[[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-methylpiperidin-3-ol.
What is the SMILES notation for (3S)-1-[[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-methylpiperidin-3-ol?
The canonical SMILES for (3S)-1-[[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-methylpiperidin-3-ol is C[C@]1(O)CCCN(Cc2cc3cc4c(cc3nc2-c2ccc(Cl)cc2)OCO4)C1.
What is the InChIKey of (3S)-1-[[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-methylpiperidin-3-ol?
The InChIKey is SAKQJPNBTVQBSJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-23(27)7-2-8-26(13-23)12-17-9-16-10-20-21(29-14-28-20)11-19(16)25-22(17)15-3-5-18(24)6-4-15/h3-6,9-11,27H,2,7-8,12-14H2,1H3/t23-/m0/s1.
What are the key properties of (3S)-1-[[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-methylpiperidin-3-ol?
(3S)-1-[[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-methylpiperidin-3-ol has a molecular weight of 410.90 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 95893706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).