2-N-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexane-1,2-dicarboxamide

C51H49N9O2 — CID 67909995

IUPAC2-N-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexane-1,2-dicarboxamide
SMILESCCCCc1nc2ccc(NC(=O)C3CCCCC3C(N)=O)nc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C51H49N9O2/c1-2-3-27-46-53-44-32-33-45(55-50(62)43-26-16-14-24-41(43)47(52)61)54-49(44)59(46)34-35-28-30-36(31-29-35)40-23-13-15-25-42(40)48-56-57-58-60(48)51(37-17-7-4-8-18-37,38-19-9-5-10-20-38)39-21-11-6-12-22-39/h4-13,15,17-23,25,28-33,41,43H,2-3,14,16,24,26-27,34H2,1H3,(H2,52,61)(H,54,55,62)
InChIKeyKAIDKLZIGKHNHN-UHFFFAOYSA-N
MW820.01 g/mol
LogP9.21
Rot. Bonds14

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

2-N-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexane-1,2-dicarboxamide (PubChem CID 67909995) has the molecular formula C51H49N9O2 and a molecular weight of 820.01 g/mol. Its IUPAC name is 2-N-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexane-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexane-1,2-dicarboxamide
PubChem CID67909995
Molecular FormulaC51H49N9O2
Molecular Weight820.01 g/mol
Exact Mass819.40
IUPAC Name2-N-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexane-1,2-dicarboxamide
SMILESCCCCc1nc2ccc(NC(=O)C3CCCCC3C(N)=O)nc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C51H49N9O2/c1-2-3-27-46-53-44-32-33-45(55-50(62)43-26-16-14-24-41(43)47(52)61)54-49(44)59(46)34-35-28-30-36(31-29-35)40-23-13-15-25-42(40)48-56-57-58-60(48)51(37-17-7-4-8-18-37,38-19-9-5-10-20-38)39-21-11-6-12-22-39/h4-13,15,17-23,25,28-33,41,43H,2-3,14,16,24,26-27,34H2,1H3,(H2,52,61)(H,54,55,62)
InChIKeyKAIDKLZIGKHNHN-UHFFFAOYSA-N
XLogP9.21
TPSA146.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.01
LogP ≤ 59.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-N-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexane-1,2-dicarboxamide?
The IUPAC name of 2-N-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexane-1,2-dicarboxamide (CID 67909995) is 2-N-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexane-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexane-1,2-dicarboxamide?
The canonical SMILES for 2-N-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexane-1,2-dicarboxamide is CCCCc1nc2ccc(NC(=O)C3CCCCC3C(N)=O)nc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-N-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexane-1,2-dicarboxamide?
The InChIKey is KAIDKLZIGKHNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49N9O2/c1-2-3-27-46-53-44-32-33-45(55-50(62)43-26-16-14-24-41(43)47(52)61)54-49(44)59(46)34-35-28-30-36(31-29-35)40-23-13-15-25-42(40)48-56-57-58-60(48)51(37-17-7-4-8-18-37,38-19-9-5-10-20-38)39-21-11-6-12-22-39/h4-13,15,17-23,25,28-33,41,43H,2-3,14,16,24,26-27,34H2,1H3,(H2,52,61)(H,54,55,62).
What are the key properties of 2-N-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexane-1,2-dicarboxamide?
2-N-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexane-1,2-dicarboxamide has a molecular weight of 820.01 g/mol, XLogP of 9.21, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexane-1,2-dicarboxamide is sourced from PubChem (CID 67909995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).