N-[2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexanecarboxamide

C49H46N8O — CID 67909960

IUPACN-[2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexanecarboxamide
SMILESCCCc1nc2ccc(NC(=O)C3CCCCC3)nc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C49H46N8O/c1-2-17-45-50-43-32-33-44(52-48(58)37-18-7-3-8-19-37)51-47(43)56(45)34-35-28-30-36(31-29-35)41-26-15-16-27-42(41)46-53-54-55-57(46)49(38-20-9-4-10-21-38,39-22-11-5-12-23-39)40-24-13-6-14-25-40/h4-6,9-16,20-33,37H,2-3,7-8,17-19,34H2,1H3,(H,51,52,58)
InChIKeyICLWUPVNYMBXCC-UHFFFAOYSA-N
MW762.96 g/mol
LogP10.11
Rot. Bonds12

About N-[2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexanecarboxamide

N-[2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexanecarboxamide (PubChem CID 67909960) has the molecular formula C49H46N8O and a molecular weight of 762.96 g/mol. Its IUPAC name is N-[2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexanecarboxamide
PubChem CID67909960
Molecular FormulaC49H46N8O
Molecular Weight762.96 g/mol
Exact Mass762.38
IUPAC NameN-[2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexanecarboxamide
SMILESCCCc1nc2ccc(NC(=O)C3CCCCC3)nc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C49H46N8O/c1-2-17-45-50-43-32-33-44(52-48(58)37-18-7-3-8-19-37)51-47(43)56(45)34-35-28-30-36(31-29-35)41-26-15-16-27-42(41)46-53-54-55-57(46)49(38-20-9-4-10-21-38,39-22-11-5-12-23-39)40-24-13-6-14-25-40/h4-6,9-16,20-33,37H,2-3,7-8,17-19,34H2,1H3,(H,51,52,58)
InChIKeyICLWUPVNYMBXCC-UHFFFAOYSA-N
XLogP10.11
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.96
LogP ≤ 510.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexanecarboxamide?
The IUPAC name of N-[2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexanecarboxamide (CID 67909960) is N-[2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexanecarboxamide is CCCc1nc2ccc(NC(=O)C3CCCCC3)nc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexanecarboxamide?
The InChIKey is ICLWUPVNYMBXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46N8O/c1-2-17-45-50-43-32-33-44(52-48(58)37-18-7-3-8-19-37)51-47(43)56(45)34-35-28-30-36(31-29-35)41-26-15-16-27-42(41)46-53-54-55-57(46)49(38-20-9-4-10-21-38,39-22-11-5-12-23-39)40-24-13-6-14-25-40/h4-6,9-16,20-33,37H,2-3,7-8,17-19,34H2,1H3,(H,51,52,58).
What are the key properties of N-[2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexanecarboxamide?
N-[2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexanecarboxamide has a molecular weight of 762.96 g/mol, XLogP of 10.11, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexanecarboxamide is sourced from PubChem (CID 67909960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).