2-[(12-chloro-7-oxa-23,24-diazatetracyclo[16.3.1.12,6.19,13]tetracosa-1(22),2(24),3,5,9(23),10,12,18,20-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid;oxetane

C35H35ClN4O5 — CID 171563661

About 2-[(12-chloro-7-oxa-23,24-diazatetracyclo[16.3.1.12,6.19,13]tetracosa-1(22),2(24),3,5,9(23),10,12,18,20-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid;oxetane

2-[(12-chloro-7-oxa-23,24-diazatetracyclo[16.3.1.12,6.19,13]tetracosa-1(22),2(24),3,5,9(23),10,12,18,20-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid;oxetane (PubChem CID 171563661) has the molecular formula C35H35ClN4O5 and a molecular weight of 627.14 g/mol. Its IUPAC name is 2-[(12-chloro-7-oxa-23,24-diazatetracyclo[16.3.1.12,6.19,13]tetracosa-1(22),2(24),3,5,9(23),10,12,18,20-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid;oxetane.

Molecular Properties

• Compound Name: 2-[(12-chloro-7-oxa-23,24-diazatetracyclo[16.3.1.12,6.19,13]tetracosa-1(22),2(24),3,5,9(23),10,12,18,20-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid;oxetane
• PubChem CID: 171563661
• Molecular Formula: C35H35ClN4O5
• Molecular Weight: 627.14 g/mol
• Exact Mass: 626.23
• IUPAC Name: 2-[(12-chloro-7-oxa-23,24-diazatetracyclo[16.3.1.12,6.19,13]tetracosa-1(22),2(24),3,5,9(23),10,12,18,20-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid;oxetane
• SMILES: C1COC1.COc1cc(C(=O)O)cc2c1nc(Cc1ccc3cc1CCCCc1nc(ccc1Cl)COc1cccc-3n1)n2C
• InChI: InChI=1S/C32H29ClN4O4.C3H6O/c1-37-27-15-22(32(38)39)16-28(40-2)31(27)36-29(37)17-20-10-11-21-14-19(20)6-3-4-7-26-24(33)13-12-23(34-26)18-41-30-9-5-8-25(21)35-30;1-2-4-3-1/h5,8-16H,3-4,6-7,17-18H2,1-2H3,(H,38,39);1-3H2
• InChIKey: NMGGTPMSYGFGBB-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 108.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.14
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(12-chloro-7-oxa-23,24-diazatetracyclo[16.3.1.12,6.19,13]tetracosa-1(22),2(24),3,5,9(23),10,12,18,20-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid;oxetane?

The IUPAC name of 2-[(12-chloro-7-oxa-23,24-diazatetracyclo[16.3.1.12,6.19,13]tetracosa-1(22),2(24),3,5,9(23),10,12,18,20-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid;oxetane (CID 171563661) is 2-[(12-chloro-7-oxa-23,24-diazatetracyclo[16.3.1.12,6.19,13]tetracosa-1(22),2(24),3,5,9(23),10,12,18,20-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid;oxetane.

What is the SMILES notation for 2-[(12-chloro-7-oxa-23,24-diazatetracyclo[16.3.1.12,6.19,13]tetracosa-1(22),2(24),3,5,9(23),10,12,18,20-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid;oxetane?

The canonical SMILES for 2-[(12-chloro-7-oxa-23,24-diazatetracyclo[16.3.1.12,6.19,13]tetracosa-1(22),2(24),3,5,9(23),10,12,18,20-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid;oxetane is C1COC1.COc1cc(C(=O)O)cc2c1nc(Cc1ccc3cc1CCCCc1nc(ccc1Cl)COc1cccc-3n1)n2C.

What is the InChIKey of 2-[(12-chloro-7-oxa-23,24-diazatetracyclo[16.3.1.12,6.19,13]tetracosa-1(22),2(24),3,5,9(23),10,12,18,20-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid;oxetane?

The InChIKey is NMGGTPMSYGFGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN4O4.C3H6O/c1-37-27-15-22(32(38)39)16-28(40-2)31(27)36-29(37)17-20-10-11-21-14-19(20)6-3-4-7-26-24(33)13-12-23(34-26)18-41-30-9-5-8-25(21)35-30;1-2-4-3-1/h5,8-16H,3-4,6-7,17-18H2,1-2H3,(H,38,39);1-3H2.

What are the key properties of 2-[(12-chloro-7-oxa-23,24-diazatetracyclo[16.3.1.12,6.19,13]tetracosa-1(22),2(24),3,5,9(23),10,12,18,20-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid;oxetane?

2-[(12-chloro-7-oxa-23,24-diazatetracyclo[16.3.1.12,6.19,13]tetracosa-1(22),2(24),3,5,9(23),10,12,18,20-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid;oxetane has a molecular weight of 627.14 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(12-chloro-7-oxa-23,24-diazatetracyclo[16.3.1.12,6.19,13]tetracosa-1(22),2(24),3,5,9(23),10,12,18,20-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid;oxetane is sourced from PubChem (CID 171563661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).