4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one

C28H30ClN5O4 — CID 135960715

About 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one

4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 135960715) has the molecular formula C28H30ClN5O4 and a molecular weight of 536.03 g/mol. Its IUPAC name is 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
• PubChem CID: 135960715
• Molecular Formula: C28H30ClN5O4
• Molecular Weight: 536.03 g/mol
• Exact Mass: 535.20
• IUPAC Name: 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
• SMILES: Cc1cc(N2CCC3(CC2)OCCO3)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
• InChI: InChI=1S/C28H30ClN5O4/c1-17-13-20(34-9-6-28(7-10-34)37-11-12-38-28)15-22-25(17)33-26(32-22)24-21(5-8-30-27(24)36)31-16-23(35)18-3-2-4-19(29)14-18/h2-5,8,13-15,23,35H,6-7,9-12,16H2,1H3,(H,32,33)(H2,30,31,36)/t23-/m1/s1
• InChIKey: OQEBLEZRSCIFJK-HSZRJFAPSA-N
• XLogP: 4.37
• TPSA: 115.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.03
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The IUPAC name of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (CID 135960715) is 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

What is the SMILES notation for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The canonical SMILES for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one is Cc1cc(N2CCC3(CC2)OCCO3)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.

What is the InChIKey of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The InChIKey is OQEBLEZRSCIFJK-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H30ClN5O4/c1-17-13-20(34-9-6-28(7-10-34)37-11-12-38-28)15-22-25(17)33-26(32-22)24-21(5-8-30-27(24)36)31-16-23(35)18-3-2-4-19(29)14-18/h2-5,8,13-15,23,35H,6-7,9-12,16H2,1H3,(H,32,33)(H2,30,31,36)/t23-/m1/s1.

What are the key properties of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 536.03 g/mol, XLogP of 4.37, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 135960715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).