ethyl 1-[4-[(2-butyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(1-trityltetrazol-5-yl)pyrrole-3-carboxylate

C45H42N8O2 — CID 19759257

IUPACethyl 1-[4-[(2-butyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(1-trityltetrazol-5-yl)pyrrole-3-carboxylate
SMILESCCCCc1nc2c(C)ccnc2n1Cc1ccc(-n2cc(C(=O)OCC)cc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C45H42N8O2/c1-4-6-22-40-47-41-32(3)27-28-46-43(41)52(40)30-33-23-25-38(26-24-33)51-31-34(44(54)55-5-2)29-39(51)42-48-49-50-53(42)45(35-16-10-7-11-17-35,36-18-12-8-13-19-36)37-20-14-9-15-21-37/h7-21,23-29,31H,4-6,22,30H2,1-3H3
InChIKeyMBZOPBBBXLIKJI-UHFFFAOYSA-N
MW726.89 g/mol
LogP8.59
Rot. Bonds13

About ethyl 1-[4-[(2-butyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(1-trityltetrazol-5-yl)pyrrole-3-carboxylate

ethyl 1-[4-[(2-butyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(1-trityltetrazol-5-yl)pyrrole-3-carboxylate (PubChem CID 19759257) has the molecular formula C45H42N8O2 and a molecular weight of 726.89 g/mol. Its IUPAC name is ethyl 1-[4-[(2-butyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(1-trityltetrazol-5-yl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(2-butyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(1-trityltetrazol-5-yl)pyrrole-3-carboxylate
PubChem CID19759257
Molecular FormulaC45H42N8O2
Molecular Weight726.89 g/mol
Exact Mass726.34
IUPAC Nameethyl 1-[4-[(2-butyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(1-trityltetrazol-5-yl)pyrrole-3-carboxylate
SMILESCCCCc1nc2c(C)ccnc2n1Cc1ccc(-n2cc(C(=O)OCC)cc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C45H42N8O2/c1-4-6-22-40-47-41-32(3)27-28-46-43(41)52(40)30-33-23-25-38(26-24-33)51-31-34(44(54)55-5-2)29-39(51)42-48-49-50-53(42)45(35-16-10-7-11-17-35,36-18-12-8-13-19-36)37-20-14-9-15-21-37/h7-21,23-29,31H,4-6,22,30H2,1-3H3
InChIKeyMBZOPBBBXLIKJI-UHFFFAOYSA-N
XLogP8.59
TPSA105.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.89
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(2-butyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(1-trityltetrazol-5-yl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[4-[(2-butyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(1-trityltetrazol-5-yl)pyrrole-3-carboxylate (CID 19759257) is ethyl 1-[4-[(2-butyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(1-trityltetrazol-5-yl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(2-butyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(1-trityltetrazol-5-yl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[(2-butyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(1-trityltetrazol-5-yl)pyrrole-3-carboxylate is CCCCc1nc2c(C)ccnc2n1Cc1ccc(-n2cc(C(=O)OCC)cc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of ethyl 1-[4-[(2-butyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(1-trityltetrazol-5-yl)pyrrole-3-carboxylate?
The InChIKey is MBZOPBBBXLIKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N8O2/c1-4-6-22-40-47-41-32(3)27-28-46-43(41)52(40)30-33-23-25-38(26-24-33)51-31-34(44(54)55-5-2)29-39(51)42-48-49-50-53(42)45(35-16-10-7-11-17-35,36-18-12-8-13-19-36)37-20-14-9-15-21-37/h7-21,23-29,31H,4-6,22,30H2,1-3H3.
What are the key properties of ethyl 1-[4-[(2-butyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(1-trityltetrazol-5-yl)pyrrole-3-carboxylate?
ethyl 1-[4-[(2-butyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(1-trityltetrazol-5-yl)pyrrole-3-carboxylate has a molecular weight of 726.89 g/mol, XLogP of 8.59, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(2-butyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(1-trityltetrazol-5-yl)pyrrole-3-carboxylate is sourced from PubChem (CID 19759257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).