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N-[3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3-azatricyclo[5.3.2.01,6]dodecan-8-yl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide

C31H41N3O3 — CID 139332621

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3-azatricyclo[5.3.2.01,6]dodecan-8-yl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
SMILESCCc1ccc(O)cc1C12CCN(CC3CC3)C(C)C13CCC(N(C)C(=O)c1ccc(=O)[nH]c1)C2CC3
InChIInChI=1S/C31H41N3O3/c1-4-22-7-9-24(35)17-26(22)31-15-16-34(19-21-5-6-21)20(2)30(31)13-11-25(31)27(12-14-30)33(3)29(37)23-8-10-28(36)32-18-23/h7-10,17-18,20-21,25,27,35H,4-6,11-16,19H2,1-3H3,(H,32,36)
InChIKeyAKOZRNHWJPTXSZ-UHFFFAOYSA-N
MW503.69 g/mol
LogP4.72
Rot. Bonds6

About N-[3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3-azatricyclo[5.3.2.01,6]dodecan-8-yl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide

N-[3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3-azatricyclo[5.3.2.01,6]dodecan-8-yl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 139332621) has the molecular formula C31H41N3O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is N-[3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3-azatricyclo[5.3.2.01,6]dodecan-8-yl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3-azatricyclo[5.3.2.01,6]dodecan-8-yl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
PubChem CID139332621
Molecular FormulaC31H41N3O3
Molecular Weight503.69 g/mol
Exact Mass503.31
IUPAC NameN-[3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3-azatricyclo[5.3.2.01,6]dodecan-8-yl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
SMILESCCc1ccc(O)cc1C12CCN(CC3CC3)C(C)C13CCC(N(C)C(=O)c1ccc(=O)[nH]c1)C2CC3
InChIInChI=1S/C31H41N3O3/c1-4-22-7-9-24(35)17-26(22)31-15-16-34(19-21-5-6-21)20(2)30(31)13-11-25(31)27(12-14-30)33(3)29(37)23-8-10-28(36)32-18-23/h7-10,17-18,20-21,25,27,35H,4-6,11-16,19H2,1-3H3,(H,32,36)
InChIKeyAKOZRNHWJPTXSZ-UHFFFAOYSA-N
XLogP4.72
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3-azatricyclo[5.3.2.01,6]dodecan-8-yl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3-azatricyclo[5.3.2.01,6]dodecan-8-yl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-[3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3-azatricyclo[5.3.2.01,6]dodecan-8-yl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide (CID 139332621) is N-[3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3-azatricyclo[5.3.2.01,6]dodecan-8-yl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3-azatricyclo[5.3.2.01,6]dodecan-8-yl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3-azatricyclo[5.3.2.01,6]dodecan-8-yl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide is CCc1ccc(O)cc1C12CCN(CC3CC3)C(C)C13CCC(N(C)C(=O)c1ccc(=O)[nH]c1)C2CC3.
What is the InChIKey of N-[3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3-azatricyclo[5.3.2.01,6]dodecan-8-yl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide?
The InChIKey is AKOZRNHWJPTXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O3/c1-4-22-7-9-24(35)17-26(22)31-15-16-34(19-21-5-6-21)20(2)30(31)13-11-25(31)27(12-14-30)33(3)29(37)23-8-10-28(36)32-18-23/h7-10,17-18,20-21,25,27,35H,4-6,11-16,19H2,1-3H3,(H,32,36).
What are the key properties of N-[3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3-azatricyclo[5.3.2.01,6]dodecan-8-yl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide?
N-[3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3-azatricyclo[5.3.2.01,6]dodecan-8-yl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 503.69 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3-azatricyclo[5.3.2.01,6]dodecan-8-yl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 139332621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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