azetidin-1-yl-[3-[1-(cyclopropylmethyl)-2-[5-[(2S,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]methanone

C38H47N5O3 — CID 174030164

About azetidin-1-yl-[3-[1-(cyclopropylmethyl)-2-[5-[(2S,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]methanone

azetidin-1-yl-[3-[1-(cyclopropylmethyl)-2-[5-[(2S,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]methanone (PubChem CID 174030164) has the molecular formula C38H47N5O3 and a molecular weight of 621.83 g/mol. Its IUPAC name is azetidin-1-yl-[3-[1-(cyclopropylmethyl)-2-[5-[(2S,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]methanone.

Molecular Properties

• Compound Name: azetidin-1-yl-[3-[1-(cyclopropylmethyl)-2-[5-[(2S,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]methanone
• PubChem CID: 174030164
• Molecular Formula: C38H47N5O3
• Molecular Weight: 621.83 g/mol
• Exact Mass: 621.37
• IUPAC Name: azetidin-1-yl-[3-[1-(cyclopropylmethyl)-2-[5-[(2S,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]methanone
• SMILES: CC[C@@H]1CC[C@H](C)N(C(=O)c2cc(OC)c3c(c2)nc(-c2cc4cccc(C5CC(C(=O)N6CCC6)C5)c4n2CC2CC2)n3C)C1
• InChI: InChI=1S/C38H47N5O3/c1-5-24-11-10-23(2)42(21-24)38(45)29-18-31-35(33(20-29)46-4)40(3)36(39-31)32-19-26-8-6-9-30(34(26)43(32)22-25-12-13-25)27-16-28(17-27)37(44)41-14-7-15-41/h6,8-9,18-20,23-25,27-28H,5,7,10-17,21-22H2,1-4H3/t23-,24+,27?,28?/m0/s1
• InChIKey: ZVADQTBVNPRDPX-ULIBHWOYSA-N
• XLogP: 6.99
• TPSA: 72.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.83
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[3-[1-(cyclopropylmethyl)-2-[5-[(2S,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]methanone?

The IUPAC name of azetidin-1-yl-[3-[1-(cyclopropylmethyl)-2-[5-[(2S,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]methanone (CID 174030164) is azetidin-1-yl-[3-[1-(cyclopropylmethyl)-2-[5-[(2S,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]methanone.

What is the SMILES notation for azetidin-1-yl-[3-[1-(cyclopropylmethyl)-2-[5-[(2S,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]methanone?

The canonical SMILES for azetidin-1-yl-[3-[1-(cyclopropylmethyl)-2-[5-[(2S,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]methanone is CC[C@@H]1CC[C@H](C)N(C(=O)c2cc(OC)c3c(c2)nc(-c2cc4cccc(C5CC(C(=O)N6CCC6)C5)c4n2CC2CC2)n3C)C1.

What is the InChIKey of azetidin-1-yl-[3-[1-(cyclopropylmethyl)-2-[5-[(2S,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]methanone?

The InChIKey is ZVADQTBVNPRDPX-ULIBHWOYSA-N. The full InChI is InChI=1S/C38H47N5O3/c1-5-24-11-10-23(2)42(21-24)38(45)29-18-31-35(33(20-29)46-4)40(3)36(39-31)32-19-26-8-6-9-30(34(26)43(32)22-25-12-13-25)27-16-28(17-27)37(44)41-14-7-15-41/h6,8-9,18-20,23-25,27-28H,5,7,10-17,21-22H2,1-4H3/t23-,24+,27?,28?/m0/s1.

What are the key properties of azetidin-1-yl-[3-[1-(cyclopropylmethyl)-2-[5-[(2S,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]methanone?

azetidin-1-yl-[3-[1-(cyclopropylmethyl)-2-[5-[(2S,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]methanone has a molecular weight of 621.83 g/mol, XLogP of 6.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-1-yl-[3-[1-(cyclopropylmethyl)-2-[5-[(2S,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]methanone is sourced from PubChem (CID 174030164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).