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

C30H40N4O3 — CID 166814278

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-pyrazine-3-carboxamide
SMILESCCc1ccc(O)cc1C12CCN(CC3CC3)C(C)C13CCC(N(C)C(=O)c1c[nH]c(=O)cn1)C2CC3
InChIInChI=1S/C30H40N4O3/c1-4-21-7-8-22(35)15-24(21)30-13-14-34(18-20-5-6-20)19(2)29(30)11-9-23(30)26(10-12-29)33(3)28(37)25-16-32-27(36)17-31-25/h7-8,15-17,19-20,23,26,35H,4-6,9-14,18H2,1-3H3,(H,32,36)
InChIKeyXTBJEIWCPVPKLG-UHFFFAOYSA-N
MW504.68 g/mol
LogP4.11
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-pyrazine-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-pyrazine-3-carboxamide (PubChem CID 166814278) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 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-pyrazine-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-pyrazine-3-carboxamide
PubChem CID166814278
Molecular FormulaC30H40N4O3
Molecular Weight504.68 g/mol
Exact Mass504.31
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-pyrazine-3-carboxamide
SMILESCCc1ccc(O)cc1C12CCN(CC3CC3)C(C)C13CCC(N(C)C(=O)c1c[nH]c(=O)cn1)C2CC3
InChIInChI=1S/C30H40N4O3/c1-4-21-7-8-22(35)15-24(21)30-13-14-34(18-20-5-6-20)19(2)29(30)11-9-23(30)26(10-12-29)33(3)28(37)25-16-32-27(36)17-31-25/h7-8,15-17,19-20,23,26,35H,4-6,9-14,18H2,1-3H3,(H,32,36)
InChIKeyXTBJEIWCPVPKLG-UHFFFAOYSA-N
XLogP4.11
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-pyrazine-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-pyrazine-3-carboxamide (CID 166814278) 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-pyrazine-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-pyrazine-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-pyrazine-3-carboxamide is CCc1ccc(O)cc1C12CCN(CC3CC3)C(C)C13CCC(N(C)C(=O)c1c[nH]c(=O)cn1)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-pyrazine-3-carboxamide?
The InChIKey is XTBJEIWCPVPKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O3/c1-4-21-7-8-22(35)15-24(21)30-13-14-34(18-20-5-6-20)19(2)29(30)11-9-23(30)26(10-12-29)33(3)28(37)25-16-32-27(36)17-31-25/h7-8,15-17,19-20,23,26,35H,4-6,9-14,18H2,1-3H3,(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-pyrazine-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-pyrazine-3-carboxamide has a molecular weight of 504.68 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-pyrazine-3-carboxamide is sourced from PubChem (CID 166814278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).