[6-(2-carbamoylphenyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl N-tert-butylcarbamate

C29H35N3O3 — CID 91514409

IUPAC[6-(2-carbamoylphenyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl N-tert-butylcarbamate
SMILESCc1ccc(-c2cc(-c3ccccc3C(N)=O)nc(CC(C)C)c2COC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C29H35N3O3/c1-18(2)15-25-24(17-35-28(34)32-29(4,5)6)23(20-13-11-19(3)12-14-20)16-26(31-25)21-9-7-8-10-22(21)27(30)33/h7-14,16,18H,15,17H2,1-6H3,(H2,30,33)(H,32,34)
InChIKeySPMIXTGHXAPFPE-UHFFFAOYSA-N
MW473.62 g/mol
LogP6.05
Rot. Bonds7

About [6-(2-carbamoylphenyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl N-tert-butylcarbamate

[6-(2-carbamoylphenyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl N-tert-butylcarbamate (PubChem CID 91514409) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is [6-(2-carbamoylphenyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[6-(2-carbamoylphenyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl N-tert-butylcarbamate
PubChem CID91514409
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name[6-(2-carbamoylphenyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl N-tert-butylcarbamate
SMILESCc1ccc(-c2cc(-c3ccccc3C(N)=O)nc(CC(C)C)c2COC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C29H35N3O3/c1-18(2)15-25-24(17-35-28(34)32-29(4,5)6)23(20-13-11-19(3)12-14-20)16-26(31-25)21-9-7-8-10-22(21)27(30)33/h7-14,16,18H,15,17H2,1-6H3,(H2,30,33)(H,32,34)
InChIKeySPMIXTGHXAPFPE-UHFFFAOYSA-N
XLogP6.05
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-(2-carbamoylphenyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl N-tert-butylcarbamate?
The IUPAC name of [6-(2-carbamoylphenyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl N-tert-butylcarbamate (CID 91514409) is [6-(2-carbamoylphenyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl N-tert-butylcarbamate.
What is the SMILES notation for [6-(2-carbamoylphenyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl N-tert-butylcarbamate?
The canonical SMILES for [6-(2-carbamoylphenyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl N-tert-butylcarbamate is Cc1ccc(-c2cc(-c3ccccc3C(N)=O)nc(CC(C)C)c2COC(=O)NC(C)(C)C)cc1.
What is the InChIKey of [6-(2-carbamoylphenyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl N-tert-butylcarbamate?
The InChIKey is SPMIXTGHXAPFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-18(2)15-25-24(17-35-28(34)32-29(4,5)6)23(20-13-11-19(3)12-14-20)16-26(31-25)21-9-7-8-10-22(21)27(30)33/h7-14,16,18H,15,17H2,1-6H3,(H2,30,33)(H,32,34).
What are the key properties of [6-(2-carbamoylphenyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl N-tert-butylcarbamate?
[6-(2-carbamoylphenyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl N-tert-butylcarbamate has a molecular weight of 473.62 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-carbamoylphenyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 91514409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).