1-[(2S,3S)-3-[4-(dimethylamino)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one

C19H26N4O — CID 7119587

IUPAC1-[(2S,3S)-3-[4-(dimethylamino)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
SMILESCCC(=O)N1N=C2C3CCN(CC3)[C@H]2[C@@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C19H26N4O/c1-4-16(24)23-18(14-5-7-15(8-6-14)21(2)3)19-17(20-23)13-9-11-22(19)12-10-13/h5-8,13,18-19H,4,9-12H2,1-3H3/t18-,19+/m0/s1
InChIKeyWJARXORPHUSHDW-RBUKOAKNSA-N
MW326.44 g/mol
LogP2.50
Rot. Bonds3

About 1-[(2S,3S)-3-[4-(dimethylamino)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one

1-[(2S,3S)-3-[4-(dimethylamino)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one (PubChem CID 7119587) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[(2S,3S)-3-[4-(dimethylamino)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,3S)-3-[4-(dimethylamino)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
PubChem CID7119587
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name1-[(2S,3S)-3-[4-(dimethylamino)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
SMILESCCC(=O)N1N=C2C3CCN(CC3)[C@H]2[C@@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C19H26N4O/c1-4-16(24)23-18(14-5-7-15(8-6-14)21(2)3)19-17(20-23)13-9-11-22(19)12-10-13/h5-8,13,18-19H,4,9-12H2,1-3H3/t18-,19+/m0/s1
InChIKeyWJARXORPHUSHDW-RBUKOAKNSA-N
XLogP2.50
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-[4-(dimethylamino)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
The IUPAC name of 1-[(2S,3S)-3-[4-(dimethylamino)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one (CID 7119587) is 1-[(2S,3S)-3-[4-(dimethylamino)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,3S)-3-[4-(dimethylamino)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
The canonical SMILES for 1-[(2S,3S)-3-[4-(dimethylamino)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one is CCC(=O)N1N=C2C3CCN(CC3)[C@H]2[C@@H]1c1ccc(N(C)C)cc1.
What is the InChIKey of 1-[(2S,3S)-3-[4-(dimethylamino)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
The InChIKey is WJARXORPHUSHDW-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H26N4O/c1-4-16(24)23-18(14-5-7-15(8-6-14)21(2)3)19-17(20-23)13-9-11-22(19)12-10-13/h5-8,13,18-19H,4,9-12H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of 1-[(2S,3S)-3-[4-(dimethylamino)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
1-[(2S,3S)-3-[4-(dimethylamino)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one has a molecular weight of 326.44 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-[4-(dimethylamino)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one is sourced from PubChem (CID 7119587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).