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

C30H37N3O3 — CID 165419009

IUPAC5-(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
SMILESCc1ccc2c(c1)CN(C)CCC(c1ccccc1)CCCN(C(=O)c1ccc(=O)n(C)c1)CCO2
InChIInChI=1S/C30H37N3O3/c1-23-11-13-28-27(20-23)21-31(2)17-15-25(24-8-5-4-6-9-24)10-7-16-33(18-19-36-28)30(35)26-12-14-29(34)32(3)22-26/h4-6,8-9,11-14,20,22,25H,7,10,15-19,21H2,1-3H3
InChIKeyJBWNPQRXTOJNSJ-UHFFFAOYSA-N
MW487.64 g/mol
LogP4.61
Rot. Bonds2

About 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

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 (PubChem CID 165419009) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID165419009
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC Name5-(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
SMILESCc1ccc2c(c1)CN(C)CCC(c1ccccc1)CCCN(C(=O)c1ccc(=O)n(C)c1)CCO2
InChIInChI=1S/C30H37N3O3/c1-23-11-13-28-27(20-23)21-31(2)17-15-25(24-8-5-4-6-9-24)10-7-16-33(18-19-36-28)30(35)26-12-14-29(34)32(3)22-26/h4-6,8-9,11-14,20,22,25H,7,10,15-19,21H2,1-3H3
InChIKeyJBWNPQRXTOJNSJ-UHFFFAOYSA-N
XLogP4.61
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
1-methyl-5-[(4S)-4-methylazepane-1-carbonyl]pyridin-2-one
CID 95591235
[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 28732391
1-methyl-5-[4-(1-methylpyrazol-4-yl)piperidine-1-carbonyl]pyridin-2-one
CID 127339699
5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 95175088
1-methyl-5-[(3S)-3-[(4-methylphenyl)methyl]piperidine-1-carbonyl]pyridin-2-one
CID 95289755
8-acetyl-1-(1-methyl-6-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 131902123
4-(1-methylazepan-4-yl)benzoic acid
CID 83841215
1-methyl-5-[3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]pyridin-2-one
CID 110102509

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)CN(C)CCC(c1ccccc1)CCCN(C(=O)c1ccc(=O)n(C)c1)CCO2.
What is the InChIKey of 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?
The InChIKey is JBWNPQRXTOJNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-23-11-13-28-27(20-23)21-31(2)17-15-25(24-8-5-4-6-9-24)10-7-16-33(18-19-36-28)30(35)26-12-14-29(34)32(3)22-26/h4-6,8-9,11-14,20,22,25H,7,10,15-19,21H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 487.64 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165419009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).