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

C41H39N7O5 — CID 134211465

IUPACdibenzyl 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
SMILESCn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CC4CC(C3)N(C(=O)OCc3ccccc3)N4C(=O)OCc3ccccc3)ccc21
InChIInChI=1S/C41H39N7O5/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/h2-13,16-20,27,32-33H,14-15,21-26H2,1H3
InChIKeyUTXADZIKPXHWRX-UHFFFAOYSA-N
MW709.81 g/mol
LogP6.79
Rot. Bonds8

About 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-[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 (PubChem CID 134211465) has the molecular formula C41H39N7O5 and a molecular weight of 709.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedibenzyl 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
PubChem CID134211465
Molecular FormulaC41H39N7O5
Molecular Weight709.81 g/mol
Exact Mass709.30
IUPAC Namedibenzyl 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
SMILESCn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CC4CC(C3)N(C(=O)OCc3ccccc3)N4C(=O)OCc3ccccc3)ccc21
InChIInChI=1S/C41H39N7O5/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/h2-13,16-20,27,32-33H,14-15,21-26H2,1H3
InChIKeyUTXADZIKPXHWRX-UHFFFAOYSA-N
XLogP6.79
TPSA115.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.81
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 134211465) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CC4CC(C3)N(C(=O)OCc3ccccc3)N4C(=O)OCc3ccccc3)ccc21.
What is the InChIKey of 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?
The InChIKey is UTXADZIKPXHWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N7O5/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/h2-13,16-20,27,32-33H,14-15,21-26H2,1H3.
What are the key properties of 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-[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 has a molecular weight of 709.81 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134211465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).