1-[(3R)-3-[4-[2-(3-methylphenyl)-2-oxoethyl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-3-yl]piperidin-1-yl]prop-2-en-1-one

C28H31N3O5 — CID 159264983

IUPAC1-[(3R)-3-[4-[2-(3-methylphenyl)-2-oxoethyl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2c(CC(=O)c3cccc(C)c3)nc3ccc4c(c32)OCCOCCO4)C1
InChIInChI=1S/C28H31N3O5/c1-3-26(33)30-11-5-8-21(18-30)31-25(17-23(32)20-7-4-6-19(2)16-20)29-22-9-10-24-28(27(22)31)36-15-13-34-12-14-35-24/h3-4,6-7,9-10,16,21H,1,5,8,11-15,17-18H2,2H3/t21-/m1/s1
InChIKeyWCWAOXAAUIFENL-OAQYLSRUSA-N
MW489.57 g/mol
LogP3.91
Rot. Bonds5

About 1-[(3R)-3-[4-[2-(3-methylphenyl)-2-oxoethyl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-3-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-[2-(3-methylphenyl)-2-oxoethyl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-3-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 159264983) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is 1-[(3R)-3-[4-[2-(3-methylphenyl)-2-oxoethyl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-3-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-[2-(3-methylphenyl)-2-oxoethyl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-3-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID159264983
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name1-[(3R)-3-[4-[2-(3-methylphenyl)-2-oxoethyl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2c(CC(=O)c3cccc(C)c3)nc3ccc4c(c32)OCCOCCO4)C1
InChIInChI=1S/C28H31N3O5/c1-3-26(33)30-11-5-8-21(18-30)31-25(17-23(32)20-7-4-6-19(2)16-20)29-22-9-10-24-28(27(22)31)36-15-13-34-12-14-35-24/h3-4,6-7,9-10,16,21H,1,5,8,11-15,17-18H2,2H3/t21-/m1/s1
InChIKeyWCWAOXAAUIFENL-OAQYLSRUSA-N
XLogP3.91
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3R)-3-[4-[2-(3-methylphenyl)-2-oxoethyl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-3-yl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

3-methyl-N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide
CID 123519399
N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide
CID 126732330
N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 140914012
N-[7-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]benzamide
CID 118223783
2-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]pyridine-4-carboxamide
CID 129266163
N-[4-chloro-5,8-dimethyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]benzamide;N-[4-chloro-8-methyl-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-8-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g][1,4]benzoxazin-2-yl]benzamide;N-[8-chloro-6-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-4,6-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,4,7-tetraen-5-yl]-3-methylbenzamide;N-[4-methoxy-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[19-methyl-17-[(3R)-1-prop-2-enoylazepan-3-yl]-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.7.0.014,18]nonadeca-1(12),13,15,18-tetraen-16-yl]benzamide
CID 160932419
N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[5-methyl-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118396001
N-[9-cyclopropyl-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-oxo-1H-pyridine-4-carboxamide
CID 144927549
2-methyl-N-[7-(oxan-4-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]pyridine-4-carboxamide
CID 123194949
[4-chloro-2-[(3-methylbenzoyl)amino]-3-(1-prop-2-enoylazepan-3-yl)benzimidazol-5-yl] morpholine-4-carboxylate;N-[7-chloro-6-(oxetan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]imidazo[1,2-a]pyridine-7-carboxamide;methane
CID 159771870
(4Z)-N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate
CID 144927442
N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118223719

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-[2-(3-methylphenyl)-2-oxoethyl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-3-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[4-[2-(3-methylphenyl)-2-oxoethyl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-3-yl]piperidin-1-yl]prop-2-en-1-one (CID 159264983) is 1-[(3R)-3-[4-[2-(3-methylphenyl)-2-oxoethyl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-3-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-[2-(3-methylphenyl)-2-oxoethyl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-3-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[4-[2-(3-methylphenyl)-2-oxoethyl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-3-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2c(CC(=O)c3cccc(C)c3)nc3ccc4c(c32)OCCOCCO4)C1.
What is the InChIKey of 1-[(3R)-3-[4-[2-(3-methylphenyl)-2-oxoethyl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-3-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is WCWAOXAAUIFENL-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-3-26(33)30-11-5-8-21(18-30)31-25(17-23(32)20-7-4-6-19(2)16-20)29-22-9-10-24-28(27(22)31)36-15-13-34-12-14-35-24/h3-4,6-7,9-10,16,21H,1,5,8,11-15,17-18H2,2H3/t21-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-[2-(3-methylphenyl)-2-oxoethyl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-3-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[4-[2-(3-methylphenyl)-2-oxoethyl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-3-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 489.57 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-[2-(3-methylphenyl)-2-oxoethyl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-3-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159264983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).