tert-butyl 2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydrochloride

C64H87ClN6O6 — CID 159835644

About tert-butyl 2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydrochloride

tert-butyl 2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydrochloride (PubChem CID 159835644) has the molecular formula C64H87ClN6O6 and a molecular weight of 1071.89 g/mol. Its IUPAC name is tert-butyl 2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydrochloride
• PubChem CID: 159835644
• Molecular Formula: C64H87ClN6O6
• Molecular Weight: 1071.89 g/mol
• Exact Mass: 1070.64
• IUPAC Name: tert-butyl 2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydrochloride
• SMILES: CC(C)(C)OC(=O)C(c1ccc(C2CC2)nc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.Cl.O=C(O)C(c1ccc(C2CC2)nc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
• InChI: InChI=1S/C34H47N3O3.C30H39N3O3.ClH/c1-34(2,3)40-33(38)32(28-17-18-30(24-11-12-24)36-31(28)25-13-14-25)37-20-19-27(22-37)39-21-7-6-9-26-16-15-23-8-4-5-10-29(23)35-26;34-30(35)29(25-14-15-27(21-8-9-21)32-28(25)22-10-11-22)33-17-16-24(19-33)36-18-4-3-6-23-13-12-20-5-1-2-7-26(20)31-23;/h15-18,24-25,27,32H,4-14,19-22H2,1-3H3;12-15,21-22,24,29H,1-11,16-19H2,(H,34,35);1H/t27-,32?;24-,29?;/m11./s1
• InChIKey: PFGVTAVSILRVHS-OIGJBSOESA-N
• XLogP: 12.38
• TPSA: 140.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.89
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydrochloride?

The IUPAC name of tert-butyl 2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydrochloride (CID 159835644) is tert-butyl 2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydrochloride.

What is the SMILES notation for tert-butyl 2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydrochloride?

The canonical SMILES for tert-butyl 2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydrochloride is CC(C)(C)OC(=O)C(c1ccc(C2CC2)nc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.Cl.O=C(O)C(c1ccc(C2CC2)nc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.

What is the InChIKey of tert-butyl 2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydrochloride?

The InChIKey is PFGVTAVSILRVHS-OIGJBSOESA-N. The full InChI is InChI=1S/C34H47N3O3.C30H39N3O3.ClH/c1-34(2,3)40-33(38)32(28-17-18-30(24-11-12-24)36-31(28)25-13-14-25)37-20-19-27(22-37)39-21-7-6-9-26-16-15-23-8-4-5-10-29(23)35-26;34-30(35)29(25-14-15-27(21-8-9-21)32-28(25)22-10-11-22)33-17-16-24(19-33)36-18-4-3-6-23-13-12-20-5-1-2-7-26(20)31-23;/h15-18,24-25,27,32H,4-14,19-22H2,1-3H3;12-15,21-22,24,29H,1-11,16-19H2,(H,34,35);1H/t27-,32?;24-,29?;/m11./s1.

What are the key properties of tert-butyl 2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydrochloride?

tert-butyl 2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydrochloride has a molecular weight of 1071.89 g/mol, XLogP of 12.38, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-(2,6-dicyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 159835644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).