methane;methyl 3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid;3-(5,6,7,8-tetrahydroquinolin-2-yl)propanoic acid;hydrochloride

C66H90ClN9O8 — CID 158185967

About methane;methyl 3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid;3-(5,6,7,8-tetrahydroquinolin-2-yl)propanoic acid;hydrochloride

methane;methyl 3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid;3-(5,6,7,8-tetrahydroquinolin-2-yl)propanoic acid;hydrochloride (PubChem CID 158185967) has the molecular formula C66H90ClN9O8 and a molecular weight of 1172.95 g/mol. Its IUPAC name is methane;methyl 3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid;3-(5,6,7,8-tetrahydroquinolin-2-yl)propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: methane;methyl 3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid;3-(5,6,7,8-tetrahydroquinolin-2-yl)propanoic acid;hydrochloride
• PubChem CID: 158185967
• Molecular Formula: C66H90ClN9O8
• Molecular Weight: 1172.95 g/mol
• Exact Mass: 1171.66
• IUPAC Name: methane;methyl 3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid;3-(5,6,7,8-tetrahydroquinolin-2-yl)propanoic acid;hydrochloride
• SMILES: C.COC(=O)CC(CCC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cccnc1.Cl.O=C(O)CC(CCC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cccnc1.O=C(O)CCc1ccc2c(n1)CCCC2
• InChI: InChI=1S/C27H36N4O3.C26H34N4O3.C12H15NO2.CH4.ClH/c1-34-26(33)18-22(23-5-2-14-28-19-23)7-6-20-12-16-31(17-13-20)25(32)11-10-24-9-8-21-4-3-15-29-27(21)30-24;31-24(10-9-23-8-7-20-3-2-14-28-26(20)29-23)30-15-11-19(12-16-30)5-6-21(17-25(32)33)22-4-1-13-27-18-22;14-12(15)8-7-10-6-5-9-3-1-2-4-11(9)13-10;;/h2,5,8-9,14,19-20,22H,3-4,6-7,10-13,15-18H2,1H3,(H,29,30);1,4,7-8,13,18-19,21H,2-3,5-6,9-12,14-17H2,(H,28,29)(H,32,33);5-6H,1-4,7-8H2,(H,14,15);1H4;1H
• InChIKey: IUSUHULNHRIJOM-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 230.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.95
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methane;methyl 3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid;3-(5,6,7,8-tetrahydroquinolin-2-yl)propanoic acid;hydrochloride?

The IUPAC name of methane;methyl 3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid;3-(5,6,7,8-tetrahydroquinolin-2-yl)propanoic acid;hydrochloride (CID 158185967) is methane;methyl 3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid;3-(5,6,7,8-tetrahydroquinolin-2-yl)propanoic acid;hydrochloride.

What is the SMILES notation for methane;methyl 3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid;3-(5,6,7,8-tetrahydroquinolin-2-yl)propanoic acid;hydrochloride?

The canonical SMILES for methane;methyl 3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid;3-(5,6,7,8-tetrahydroquinolin-2-yl)propanoic acid;hydrochloride is C.COC(=O)CC(CCC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cccnc1.Cl.O=C(O)CC(CCC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cccnc1.O=C(O)CCc1ccc2c(n1)CCCC2.

What is the InChIKey of methane;methyl 3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid;3-(5,6,7,8-tetrahydroquinolin-2-yl)propanoic acid;hydrochloride?

The InChIKey is IUSUHULNHRIJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3.C26H34N4O3.C12H15NO2.CH4.ClH/c1-34-26(33)18-22(23-5-2-14-28-19-23)7-6-20-12-16-31(17-13-20)25(32)11-10-24-9-8-21-4-3-15-29-27(21)30-24;31-24(10-9-23-8-7-20-3-2-14-28-26(20)29-23)30-15-11-19(12-16-30)5-6-21(17-25(32)33)22-4-1-13-27-18-22;14-12(15)8-7-10-6-5-9-3-1-2-4-11(9)13-10;;/h2,5,8-9,14,19-20,22H,3-4,6-7,10-13,15-18H2,1H3,(H,29,30);1,4,7-8,13,18-19,21H,2-3,5-6,9-12,14-17H2,(H,28,29)(H,32,33);5-6H,1-4,7-8H2,(H,14,15);1H4;1H.

What are the key properties of methane;methyl 3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid;3-(5,6,7,8-tetrahydroquinolin-2-yl)propanoic acid;hydrochloride?

methane;methyl 3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid;3-(5,6,7,8-tetrahydroquinolin-2-yl)propanoic acid;hydrochloride has a molecular weight of 1172.95 g/mol, XLogP of 11.21, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl 3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid;3-(5,6,7,8-tetrahydroquinolin-2-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 158185967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).