methyl 5-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl)pyrazine-2-carboxylate

C30H36N4O4 — CID 165421598

IUPACmethyl 5-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl)pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(C(=O)N2CCCC(c3ccccc3)CCN(C)Cc3cc(C)ccc3OCC2)cn1
InChIInChI=1S/C30H36N4O4/c1-22-11-12-28-25(18-22)21-33(2)15-13-24(23-8-5-4-6-9-23)10-7-14-34(16-17-38-28)29(35)26-19-32-27(20-31-26)30(36)37-3/h4-6,8-9,11-12,18-20,24H,7,10,13-17,21H2,1-3H3
InChIKeyWPSMWWRWXGUFFI-UHFFFAOYSA-N
MW516.64 g/mol
LogP4.49
Rot. Bonds3

About methyl 5-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl)pyrazine-2-carboxylate

methyl 5-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl)pyrazine-2-carboxylate (PubChem CID 165421598) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is methyl 5-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl)pyrazine-2-carboxylate
PubChem CID165421598
Molecular FormulaC30H36N4O4
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC Namemethyl 5-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl)pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(C(=O)N2CCCC(c3ccccc3)CCN(C)Cc3cc(C)ccc3OCC2)cn1
InChIInChI=1S/C30H36N4O4/c1-22-11-12-28-25(18-22)21-33(2)15-13-24(23-8-5-4-6-9-23)10-7-14-34(16-17-38-28)29(35)26-19-32-27(20-31-26)30(36)37-3/h4-6,8-9,11-12,18-20,24H,7,10,13-17,21H2,1-3H3
InChIKeyWPSMWWRWXGUFFI-UHFFFAOYSA-N
XLogP4.49
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl)pyrazine-2-carboxylate with MolForge

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Related Compounds

5-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl)-1-methylpyridin-2-one
CID 165419009
N-[2-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-5-yl)-2-oxoethyl]acetamide
CID 165423255
N,N,12,16-tetramethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-sulfonamide
CID 165422987
1-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-5-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 165421222
methyl 6-[(4R)-4-phenylazepane-1-carbonyl]pyridine-2-carboxylate
CID 95174970
[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 28732391
3,4-dihydro-1H-isochromen-1-yl-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 126808039
(4-methyl-1,4-diazepan-1-yl)-(5-methyl-2-pyridinyl)methanone
CID 97240980
[5-(1-methylpiperidin-3-yl)pyrazin-2-yl]-morpholin-4-ylmethanone
CID 110255712
[2-(methoxymethyl)-1,3-thiazol-4-yl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 95174920
(5-amino-2-pyridinyl)-(4-phenylpiperidin-1-yl)methanone
CID 81310359
(1-methylpiperidin-4-yl)-(4-phenylpiperidin-1-yl)methanone
CID 91806523

Frequently Asked Questions

What is the IUPAC name of methyl 5-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl)pyrazine-2-carboxylate?
The IUPAC name of methyl 5-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl)pyrazine-2-carboxylate (CID 165421598) is methyl 5-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl)pyrazine-2-carboxylate is COC(=O)c1cnc(C(=O)N2CCCC(c3ccccc3)CCN(C)Cc3cc(C)ccc3OCC2)cn1.
What is the InChIKey of methyl 5-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl)pyrazine-2-carboxylate?
The InChIKey is WPSMWWRWXGUFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-22-11-12-28-25(18-22)21-33(2)15-13-24(23-8-5-4-6-9-23)10-7-14-34(16-17-38-28)29(35)26-19-32-27(20-31-26)30(36)37-3/h4-6,8-9,11-12,18-20,24H,7,10,13-17,21H2,1-3H3.
What are the key properties of methyl 5-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl)pyrazine-2-carboxylate?
methyl 5-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl)pyrazine-2-carboxylate has a molecular weight of 516.64 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl)pyrazine-2-carboxylate is sourced from PubChem (CID 165421598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).