2-[(1S,5R)-7-(6-chloro-4-methylquinolin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid

C19H22ClN3O3 — CID 135108849

IUPAC2-[(1S,5R)-7-(6-chloro-4-methylquinolin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
SMILESCc1cc(N2C[C@@H]3COC[C@H](C2)N(CC(=O)O)C3)nc2ccc(Cl)cc12
InChIInChI=1S/C19H22ClN3O3/c1-12-4-18(21-17-3-2-14(20)5-16(12)17)23-7-13-6-22(9-19(24)25)15(8-23)11-26-10-13/h2-5,13,15H,6-11H2,1H3,(H,24,25)/t13-,15+/m1/s1
InChIKeyQCAGLIIRDIMIQN-HIFRSBDPSA-N
MW375.86 g/mol
LogP2.42
Rot. Bonds3

About 2-[(1S,5R)-7-(6-chloro-4-methylquinolin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid

2-[(1S,5R)-7-(6-chloro-4-methylquinolin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid (PubChem CID 135108849) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is 2-[(1S,5R)-7-(6-chloro-4-methylquinolin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R)-7-(6-chloro-4-methylquinolin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
PubChem CID135108849
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name2-[(1S,5R)-7-(6-chloro-4-methylquinolin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
SMILESCc1cc(N2C[C@@H]3COC[C@H](C2)N(CC(=O)O)C3)nc2ccc(Cl)cc12
InChIInChI=1S/C19H22ClN3O3/c1-12-4-18(21-17-3-2-14(20)5-16(12)17)23-7-13-6-22(9-19(24)25)15(8-23)11-26-10-13/h2-5,13,15H,6-11H2,1H3,(H,24,25)/t13-,15+/m1/s1
InChIKeyQCAGLIIRDIMIQN-HIFRSBDPSA-N
XLogP2.42
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-7-(6-chloro-4-methylquinolin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid?
The IUPAC name of 2-[(1S,5R)-7-(6-chloro-4-methylquinolin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid (CID 135108849) is 2-[(1S,5R)-7-(6-chloro-4-methylquinolin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5R)-7-(6-chloro-4-methylquinolin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid?
The canonical SMILES for 2-[(1S,5R)-7-(6-chloro-4-methylquinolin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid is Cc1cc(N2C[C@@H]3COC[C@H](C2)N(CC(=O)O)C3)nc2ccc(Cl)cc12.
What is the InChIKey of 2-[(1S,5R)-7-(6-chloro-4-methylquinolin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid?
The InChIKey is QCAGLIIRDIMIQN-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-12-4-18(21-17-3-2-14(20)5-16(12)17)23-7-13-6-22(9-19(24)25)15(8-23)11-26-10-13/h2-5,13,15H,6-11H2,1H3,(H,24,25)/t13-,15+/m1/s1.
What are the key properties of 2-[(1S,5R)-7-(6-chloro-4-methylquinolin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid?
2-[(1S,5R)-7-(6-chloro-4-methylquinolin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid has a molecular weight of 375.86 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-7-(6-chloro-4-methylquinolin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid is sourced from PubChem (CID 135108849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).