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

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

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Related Compounds

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-pyrazine-3-carboxamide
CID 166814278
5-[(8S)-3-(cyclopropylmethyl)-6-(2-ethyl-5-hydroxyphenyl)-2-methyl-3,10-diazatetracyclo[6.5.1.01,6.07,11]tetradecane-10-carbonyl]-1H-pyridin-2-one
CID 146232372
N-[17-(cyclopropylmethyl)-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-N-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 134189186
N-[17-(cyclopropylmethyl)-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-1-ethyl-N-methyl-6-oxopyridine-2-carboxamide
CID 134414927
17-(cyclopropylmethyl)-13-(dimethylamino)-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol
CID 134189176
(Z)-N'-[1-[2-(cyclopropylmethyl)-7a-ethyl-4a-(2-ethyl-5-hydroxyphenyl)-1-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-5-yl]propyl]-4-imino-N'-methylpent-2-enediamide
CID 134189164
N-[(18S)-17-(cyclopropylmethyl)-4-hydroxy-18-methyl-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-1-hydroxy-N-methylpyridin-1-ium-3-carboxamide
CID 170255034
2-[(4aR)-7-(cyclopropylmethyl)-4a-(2-ethyl-5-hydroxyphenyl)-8-methyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]acetic acid
CID 126581632
N-[1-amino-10-(cyclopropylmethyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylbenzamide
CID 123608473
N-[18-(cyclopropylmethyl)-4-hydroxy-12-methyl-18-azahexacyclo[7.6.3.110,13.01,10.02,7.012,15]nonadeca-2(7),3,5-trien-14-yl]-N,1-dimethyl-6-oxopyridine-2-carboxamide
CID 147068674
N-[17-(3-aminopropyl)-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2,4,6-trien-13-yl]-N-methylbenzamide
CID 135244222
5-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1H-pyrazin-2-one
CID 122550923

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).