3-[4-(dimethylamino)phenyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]propan-1-one

C19H25N5O2 — CID 118785758

IUPAC3-[4-(dimethylamino)phenyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]propan-1-one
SMILESCN(C)c1ccc(CCC(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)cc1
InChIInChI=1S/C19H25N5O2/c1-22(2)15-6-3-14(4-7-15)5-8-19(25)23-10-9-17-18(12-23)26-13-16-11-20-21-24(16)17/h3-4,6-7,11,17-18H,5,8-10,12-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyRZUBIMDHCJYLIN-ROUUACIJSA-N
MW355.44 g/mol
LogP1.65
Rot. Bonds4

About 3-[4-(dimethylamino)phenyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]propan-1-one

3-[4-(dimethylamino)phenyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]propan-1-one (PubChem CID 118785758) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]propan-1-one
PubChem CID118785758
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name3-[4-(dimethylamino)phenyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]propan-1-one
SMILESCN(C)c1ccc(CCC(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)cc1
InChIInChI=1S/C19H25N5O2/c1-22(2)15-6-3-14(4-7-15)5-8-19(25)23-10-9-17-18(12-23)26-13-16-11-20-21-24(16)17/h3-4,6-7,11,17-18H,5,8-10,12-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyRZUBIMDHCJYLIN-ROUUACIJSA-N
XLogP1.65
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one
CID 118795718
3-benzylsulfanyl-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]propan-1-one
CID 118767587
2-(1,3-dihydroisoindol-2-yl)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone
CID 118778562
3-(2-fluorophenyl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one
CID 118766222
1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 118784290
3-(4-methyl-1,3-thiazol-5-yl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one
CID 118765558
1,1-dimethyl-3-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]urea
CID 118766130
5,5-dimethyl-3-[2-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 118776574
2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone
CID 118786640
3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62370948
3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43416045
(1S,9S)-N-cyclohexyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide
CID 118794652

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]propan-1-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]propan-1-one (CID 118785758) is 3-[4-(dimethylamino)phenyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]propan-1-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]propan-1-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]propan-1-one is CN(C)c1ccc(CCC(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]propan-1-one?
The InChIKey is RZUBIMDHCJYLIN-ROUUACIJSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-22(2)15-6-3-14(4-7-15)5-8-19(25)23-10-9-17-18(12-23)26-13-16-11-20-21-24(16)17/h3-4,6-7,11,17-18H,5,8-10,12-13H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of 3-[4-(dimethylamino)phenyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]propan-1-one?
3-[4-(dimethylamino)phenyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]propan-1-one has a molecular weight of 355.44 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]propan-1-one is sourced from PubChem (CID 118785758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).