(2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid

C87H106ClN9O11 — CID 158621572

About (2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid

(2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid (PubChem CID 158621572) has the molecular formula C87H106ClN9O11 and a molecular weight of 1489.31 g/mol. Its IUPAC name is (2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid
• PubChem CID: 158621572
• Molecular Formula: C87H106ClN9O11
• Molecular Weight: 1489.31 g/mol
• Exact Mass: 1487.77
• IUPAC Name: (2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid
• SMILES: O=C(O)[C@@H](c1ccccc1Cl)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.O=C(O)[C@@H](c1ccccc1OC1CC1)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.O=C(O)[C@H](c1ccccc1OC1CC1)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1
• InChI: InChI=1S/2C30H37N3O4.C27H32ClN3O3/c2*34-29(32-15-13-20(14-16-32)17-23-10-9-21-5-1-3-7-26(21)31-23)22-18-33(19-22)28(30(35)36)25-6-2-4-8-27(25)37-24-11-12-24;28-23-7-3-2-6-22(23)25(27(33)34)31-16-20(17-31)26(32)30-13-11-18(12-14-30)15-21-10-9-19-5-1-4-8-24(19)29-21/h2*2,4,6,8-10,20,22,24,28H,1,3,5,7,11-19H2,(H,35,36);2-3,6-7,9-10,18,20,25H,1,4-5,8,11-17H2,(H,33,34)/t2*28-;25-/m101/s1
• InChIKey: HYBHAHPHKMHDLZ-YPQIKQDOSA-N
• XLogP: 12.23
• TPSA: 239.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1489.31
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid?

The IUPAC name of (2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid (CID 158621572) is (2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid.

What is the SMILES notation for (2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid?

The canonical SMILES for (2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid is O=C(O)[C@@H](c1ccccc1Cl)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.O=C(O)[C@@H](c1ccccc1OC1CC1)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.O=C(O)[C@H](c1ccccc1OC1CC1)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.

What is the InChIKey of (2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid?

The InChIKey is HYBHAHPHKMHDLZ-YPQIKQDOSA-N. The full InChI is InChI=1S/2C30H37N3O4.C27H32ClN3O3/c2*34-29(32-15-13-20(14-16-32)17-23-10-9-21-5-1-3-7-26(21)31-23)22-18-33(19-22)28(30(35)36)25-6-2-4-8-27(25)37-24-11-12-24;28-23-7-3-2-6-22(23)25(27(33)34)31-16-20(17-31)26(32)30-13-11-18(12-14-30)15-21-10-9-19-5-1-4-8-24(19)29-21/h2*2,4,6,8-10,20,22,24,28H,1,3,5,7,11-19H2,(H,35,36);2-3,6-7,9-10,18,20,25H,1,4-5,8,11-17H2,(H,33,34)/t2*28-;25-/m101/s1.

What are the key properties of (2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid?

(2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid has a molecular weight of 1489.31 g/mol, XLogP of 12.23, 22 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid is sourced from PubChem (CID 158621572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).