3-but-1-en-2-yl-5-tert-butyl-N-[5-(4-carbamoylphenyl)-6-methyl-3-pyridinyl]-2-methoxybenzamide;methylcyclohexane

C36H47N3O3 — CID 143628491

IUPAC3-but-1-en-2-yl-5-tert-butyl-N-[5-(4-carbamoylphenyl)-6-methyl-3-pyridinyl]-2-methoxybenzamide;methylcyclohexane
SMILESC=C(CC)c1cc(C(C)(C)C)cc(C(=O)Nc2cnc(C)c(-c3ccc(C(N)=O)cc3)c2)c1OC.CC1CCCCC1
InChIInChI=1S/C29H33N3O3.C7H14/c1-8-17(2)23-13-21(29(4,5)6)14-25(26(23)35-7)28(34)32-22-15-24(18(3)31-16-22)19-9-11-20(12-10-19)27(30)33;1-7-5-3-2-4-6-7/h9-16H,2,8H2,1,3-7H3,(H2,30,33)(H,32,34);7H,2-6H2,1H3
InChIKeySTBRKDLIJORJBJ-UHFFFAOYSA-N
MW569.79 g/mol
LogP8.72
Rot. Bonds7

About 3-but-1-en-2-yl-5-tert-butyl-N-[5-(4-carbamoylphenyl)-6-methyl-3-pyridinyl]-2-methoxybenzamide;methylcyclohexane

3-but-1-en-2-yl-5-tert-butyl-N-[5-(4-carbamoylphenyl)-6-methyl-3-pyridinyl]-2-methoxybenzamide;methylcyclohexane (PubChem CID 143628491) has the molecular formula C36H47N3O3 and a molecular weight of 569.79 g/mol. Its IUPAC name is 3-but-1-en-2-yl-5-tert-butyl-N-[5-(4-carbamoylphenyl)-6-methyl-3-pyridinyl]-2-methoxybenzamide;methylcyclohexane.

Molecular Properties

Compound Name3-but-1-en-2-yl-5-tert-butyl-N-[5-(4-carbamoylphenyl)-6-methyl-3-pyridinyl]-2-methoxybenzamide;methylcyclohexane
PubChem CID143628491
Molecular FormulaC36H47N3O3
Molecular Weight569.79 g/mol
Exact Mass569.36
IUPAC Name3-but-1-en-2-yl-5-tert-butyl-N-[5-(4-carbamoylphenyl)-6-methyl-3-pyridinyl]-2-methoxybenzamide;methylcyclohexane
SMILESC=C(CC)c1cc(C(C)(C)C)cc(C(=O)Nc2cnc(C)c(-c3ccc(C(N)=O)cc3)c2)c1OC.CC1CCCCC1
InChIInChI=1S/C29H33N3O3.C7H14/c1-8-17(2)23-13-21(29(4,5)6)14-25(26(23)35-7)28(34)32-22-15-24(18(3)31-16-22)19-9-11-20(12-10-19)27(30)33;1-7-5-3-2-4-6-7/h9-16H,2,8H2,1,3-7H3,(H2,30,33)(H,32,34);7H,2-6H2,1H3
InChIKeySTBRKDLIJORJBJ-UHFFFAOYSA-N
XLogP8.72
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.79
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-but-1-en-2-yl-5-tert-butyl-N-[5-(4-carbamoylphenyl)-6-methyl-3-pyridinyl]-2-methoxybenzamide;methylcyclohexane?
The IUPAC name of 3-but-1-en-2-yl-5-tert-butyl-N-[5-(4-carbamoylphenyl)-6-methyl-3-pyridinyl]-2-methoxybenzamide;methylcyclohexane (CID 143628491) is 3-but-1-en-2-yl-5-tert-butyl-N-[5-(4-carbamoylphenyl)-6-methyl-3-pyridinyl]-2-methoxybenzamide;methylcyclohexane.
What is the SMILES notation for 3-but-1-en-2-yl-5-tert-butyl-N-[5-(4-carbamoylphenyl)-6-methyl-3-pyridinyl]-2-methoxybenzamide;methylcyclohexane?
The canonical SMILES for 3-but-1-en-2-yl-5-tert-butyl-N-[5-(4-carbamoylphenyl)-6-methyl-3-pyridinyl]-2-methoxybenzamide;methylcyclohexane is C=C(CC)c1cc(C(C)(C)C)cc(C(=O)Nc2cnc(C)c(-c3ccc(C(N)=O)cc3)c2)c1OC.CC1CCCCC1.
What is the InChIKey of 3-but-1-en-2-yl-5-tert-butyl-N-[5-(4-carbamoylphenyl)-6-methyl-3-pyridinyl]-2-methoxybenzamide;methylcyclohexane?
The InChIKey is STBRKDLIJORJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3.C7H14/c1-8-17(2)23-13-21(29(4,5)6)14-25(26(23)35-7)28(34)32-22-15-24(18(3)31-16-22)19-9-11-20(12-10-19)27(30)33;1-7-5-3-2-4-6-7/h9-16H,2,8H2,1,3-7H3,(H2,30,33)(H,32,34);7H,2-6H2,1H3.
What are the key properties of 3-but-1-en-2-yl-5-tert-butyl-N-[5-(4-carbamoylphenyl)-6-methyl-3-pyridinyl]-2-methoxybenzamide;methylcyclohexane?
3-but-1-en-2-yl-5-tert-butyl-N-[5-(4-carbamoylphenyl)-6-methyl-3-pyridinyl]-2-methoxybenzamide;methylcyclohexane has a molecular weight of 569.79 g/mol, XLogP of 8.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-en-2-yl-5-tert-butyl-N-[5-(4-carbamoylphenyl)-6-methyl-3-pyridinyl]-2-methoxybenzamide;methylcyclohexane is sourced from PubChem (CID 143628491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).