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

C33H39N5O3 — CID 165421222

IUPAC1-(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
SMILESCc1ccc2c(c1)CN(C)CCC(c1ccccc1)CCCN(C(=O)CCc1nc(-c3ccncc3)no1)CCO2
InChIInChI=1S/C33H39N5O3/c1-25-10-11-30-29(23-25)24-37(2)20-16-27(26-7-4-3-5-8-26)9-6-19-38(21-22-40-30)32(39)13-12-31-35-33(36-41-31)28-14-17-34-18-15-28/h3-5,7-8,10-11,14-15,17-18,23,27H,6,9,12-13,16,19-22,24H2,1-2H3
InChIKeyLKDMXLAXUZKUKA-UHFFFAOYSA-N
MW553.71 g/mol
LogP5.68
Rot. Bonds5

About 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

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 (PubChem CID 165421222) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID165421222
Molecular FormulaC33H39N5O3
Molecular Weight553.71 g/mol
Exact Mass553.31
IUPAC Name1-(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
SMILESCc1ccc2c(c1)CN(C)CCC(c1ccccc1)CCCN(C(=O)CCc1nc(-c3ccncc3)no1)CCO2
InChIInChI=1S/C33H39N5O3/c1-25-10-11-30-29(23-25)24-37(2)20-16-27(26-7-4-3-5-8-26)9-6-19-38(21-22-40-30)32(39)13-12-31-35-33(36-41-31)28-14-17-34-18-15-28/h3-5,7-8,10-11,14-15,17-18,23,27H,6,9,12-13,16,19-22,24H2,1-2H3
InChIKeyLKDMXLAXUZKUKA-UHFFFAOYSA-N
XLogP5.68
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 46539168
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 39580767
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
1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 70770100
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
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 39581689
1-[3-(2-fluorophenyl)pyrrolidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 70722217
3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 43042917
1-[3-(hydroxymethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 110886801
1-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55890064
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 39581934

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)CN(C)CCC(c1ccccc1)CCCN(C(=O)CCc1nc(-c3ccncc3)no1)CCO2.
What is the InChIKey of 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?
The InChIKey is LKDMXLAXUZKUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-25-10-11-30-29(23-25)24-37(2)20-16-27(26-7-4-3-5-8-26)9-6-19-38(21-22-40-30)32(39)13-12-31-35-33(36-41-31)28-14-17-34-18-15-28/h3-5,7-8,10-11,14-15,17-18,23,27H,6,9,12-13,16,19-22,24H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 553.71 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165421222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).