(1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[4-[(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid

C40H43Cl2N5O6 — CID 174187329

About (1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[4-[(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid

(1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[4-[(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid (PubChem CID 174187329) has the molecular formula C40H43Cl2N5O6 and a molecular weight of 760.72 g/mol. Its IUPAC name is (1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[4-[(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid.

Molecular Properties

• Compound Name: (1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[4-[(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid
• PubChem CID: 174187329
• Molecular Formula: C40H43Cl2N5O6
• Molecular Weight: 760.72 g/mol
• Exact Mass: 759.26
• IUPAC Name: (1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[4-[(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid
• SMILES: COc1cc(-c2nccc(-c3cccc(-c4ccc(CN(C(=O)O)C5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC2(CC(O)C2)C1
• InChI: InChI=1S/C40H43Cl2N5O6/c1-24(48)46-15-12-28(13-16-46)47(39(50)51)21-27-9-10-33(44-38(27)53-3)32-6-4-5-30(35(32)41)31-11-14-43-37(36(31)42)25-7-8-26(34(17-25)52-2)20-45-22-40(23-45)18-29(49)19-40/h4-11,14,17,28-29,49H,12-13,15-16,18-23H2,1-3H3,(H,50,51)
• InChIKey: NNISUNXVRVMINB-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 128.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.72
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[4-[(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid?

The IUPAC name of (1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[4-[(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid (CID 174187329) is (1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[4-[(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid.

What is the SMILES notation for (1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[4-[(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid?

The canonical SMILES for (1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[4-[(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid is COc1cc(-c2nccc(-c3cccc(-c4ccc(CN(C(=O)O)C5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC2(CC(O)C2)C1.

What is the InChIKey of (1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[4-[(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid?

The InChIKey is NNISUNXVRVMINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43Cl2N5O6/c1-24(48)46-15-12-28(13-16-46)47(39(50)51)21-27-9-10-33(44-38(27)53-3)32-6-4-5-30(35(32)41)31-11-14-43-37(36(31)42)25-7-8-26(34(17-25)52-2)20-45-22-40(23-45)18-29(49)19-40/h4-11,14,17,28-29,49H,12-13,15-16,18-23H2,1-3H3,(H,50,51).

What are the key properties of (1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[4-[(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid?

(1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[4-[(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid has a molecular weight of 760.72 g/mol, XLogP of 7.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[4-[(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid is sourced from PubChem (CID 174187329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).