2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;dibenzyl 3-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate;dibenzyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate

C82H80N14O11 — CID 158586435

About 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;dibenzyl 3-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate;dibenzyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate

2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;dibenzyl 3-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate;dibenzyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate (PubChem CID 158586435) has the molecular formula C82H80N14O11 and a molecular weight of 1437.63 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;dibenzyl 3-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate;dibenzyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate.

Molecular Properties

• Compound Name: 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;dibenzyl 3-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate;dibenzyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
• PubChem CID: 158586435
• Molecular Formula: C82H80N14O11
• Molecular Weight: 1437.63 g/mol
• Exact Mass: 1436.61
• IUPAC Name: 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;dibenzyl 3-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate;dibenzyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
• SMILES: Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CC4CC(C3)N(C(=O)OCc3ccccc3)N4C(=O)OCc3ccccc3)ccc21.Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)O)ccc21.O=C(OCc1ccccc1)N1C2CNCC(C2)N1C(=O)OCc1ccccc1
• InChI: InChI=1S/C41H39N7O5.C21H23N3O4.C20H18N4O2/c1-44-35-17-16-31(19-34(35)43-38(44)36-20-30-13-8-18-42-37(30)46(36)22-27-14-15-27)39(49)45-23-32-21-33(24-45)48(41(51)53-26-29-11-6-3-7-12-29)47(32)40(50)52-25-28-9-4-2-5-10-28;25-20(27-14-16-7-3-1-4-8-16)23-18-11-19(13-22-12-18)24(23)21(26)28-15-17-9-5-2-6-10-17;1-23-16-7-6-14(20(25)26)9-15(16)22-19(23)17-10-13-3-2-8-21-18(13)24(17)11-12-4-5-12/h2-13,16-20,27,32-33H,14-15,21-26H2,1H3;1-10,18-19,22H,11-15H2;2-3,6-10,12H,4-5,11H2,1H3,(H,25,26)
• InChIKey: HTWPGGRWYHTAJC-UHFFFAOYSA-N
• XLogP: 13.41
• TPSA: 259.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1437.63
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;dibenzyl 3-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate;dibenzyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate?

The IUPAC name of 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;dibenzyl 3-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate;dibenzyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate (CID 158586435) is 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;dibenzyl 3-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate;dibenzyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate.

What is the SMILES notation for 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;dibenzyl 3-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate;dibenzyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate?

The canonical SMILES for 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;dibenzyl 3-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate;dibenzyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate is Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CC4CC(C3)N(C(=O)OCc3ccccc3)N4C(=O)OCc3ccccc3)ccc21.Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)O)ccc21.O=C(OCc1ccccc1)N1C2CNCC(C2)N1C(=O)OCc1ccccc1.

What is the InChIKey of 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;dibenzyl 3-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate;dibenzyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate?

The InChIKey is HTWPGGRWYHTAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N7O5.C21H23N3O4.C20H18N4O2/c1-44-35-17-16-31(19-34(35)43-38(44)36-20-30-13-8-18-42-37(30)46(36)22-27-14-15-27)39(49)45-23-32-21-33(24-45)48(41(51)53-26-29-11-6-3-7-12-29)47(32)40(50)52-25-28-9-4-2-5-10-28;25-20(27-14-16-7-3-1-4-8-16)23-18-11-19(13-22-12-18)24(23)21(26)28-15-17-9-5-2-6-10-17;1-23-16-7-6-14(20(25)26)9-15(16)22-19(23)17-10-13-3-2-8-21-18(13)24(17)11-12-4-5-12/h2-13,16-20,27,32-33H,14-15,21-26H2,1H3;1-10,18-19,22H,11-15H2;2-3,6-10,12H,4-5,11H2,1H3,(H,25,26).

What are the key properties of 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;dibenzyl 3-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate;dibenzyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate?

2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;dibenzyl 3-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate;dibenzyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate has a molecular weight of 1437.63 g/mol, XLogP of 13.41, 16 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;dibenzyl 3-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate;dibenzyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate is sourced from PubChem (CID 158586435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).