(E)-3-pyridin-4-yl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one

C18H19N3O — CID 46224767

IUPAC(E)-3-pyridin-4-yl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
SMILESCc1nn(C(=O)/C=C/c2ccncc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C18H19N3O/c1-11-16-14(10-13-17(16)18(13,2)3)21(20-11)15(22)5-4-12-6-8-19-9-7-12/h4-9,13,17H,10H2,1-3H3/b5-4+/t13-,17-/m1/s1
InChIKeyNEXHZTSGFKLJQD-SSDWJNDTSA-N
MW293.37 g/mol
LogP3.24
Rot. Bonds2

About (E)-3-pyridin-4-yl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one

(E)-3-pyridin-4-yl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one (PubChem CID 46224767) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is (E)-3-pyridin-4-yl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-pyridin-4-yl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
PubChem CID46224767
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name(E)-3-pyridin-4-yl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
SMILESCc1nn(C(=O)/C=C/c2ccncc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C18H19N3O/c1-11-16-14(10-13-17(16)18(13,2)3)21(20-11)15(22)5-4-12-6-8-19-9-7-12/h4-9,13,17H,10H2,1-3H3/b5-4+/t13-,17-/m1/s1
InChIKeyNEXHZTSGFKLJQD-SSDWJNDTSA-N
XLogP3.24
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-pyridin-4-yl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-pyridin-4-yl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-pyridin-4-yl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one (CID 46224767) is (E)-3-pyridin-4-yl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-pyridin-4-yl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-pyridin-4-yl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one is Cc1nn(C(=O)/C=C/c2ccncc2)c2c1[C@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of (E)-3-pyridin-4-yl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
The InChIKey is NEXHZTSGFKLJQD-SSDWJNDTSA-N. The full InChI is InChI=1S/C18H19N3O/c1-11-16-14(10-13-17(16)18(13,2)3)21(20-11)15(22)5-4-12-6-8-19-9-7-12/h4-9,13,17H,10H2,1-3H3/b5-4+/t13-,17-/m1/s1.
What are the key properties of (E)-3-pyridin-4-yl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
(E)-3-pyridin-4-yl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one has a molecular weight of 293.37 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-pyridin-4-yl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one is sourced from PubChem (CID 46224767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).