(2S,4R)-3,3,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene

C19H22N2 — CID 46225233

IUPAC(2S,4R)-3,3,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
SMILESCc1nn(C/C=C/c2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C19H22N2/c1-13-17-16(12-15-18(17)19(15,2)3)21(20-13)11-7-10-14-8-5-4-6-9-14/h4-10,15,18H,11-12H2,1-3H3/b10-7+/t15-,18-/m1/s1
InChIKeyFSOFHLFLALDBIC-VMMSNCAXSA-N
MW278.40 g/mol
LogP4.20
Rot. Bonds3

About (2S,4R)-3,3,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene

(2S,4R)-3,3,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (PubChem CID 46225233) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (2S,4R)-3,3,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.

Molecular Properties

Compound Name(2S,4R)-3,3,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
PubChem CID46225233
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name(2S,4R)-3,3,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
SMILESCc1nn(C/C=C/c2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C19H22N2/c1-13-17-16(12-15-18(17)19(15,2)3)21(20-13)11-7-10-14-8-5-4-6-9-14/h4-10,15,18H,11-12H2,1-3H3/b10-7+/t15-,18-/m1/s1
InChIKeyFSOFHLFLALDBIC-VMMSNCAXSA-N
XLogP4.20
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-3,3,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The IUPAC name of (2S,4R)-3,3,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (CID 46225233) is (2S,4R)-3,3,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.
What is the SMILES notation for (2S,4R)-3,3,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The canonical SMILES for (2S,4R)-3,3,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is Cc1nn(C/C=C/c2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of (2S,4R)-3,3,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The InChIKey is FSOFHLFLALDBIC-VMMSNCAXSA-N. The full InChI is InChI=1S/C19H22N2/c1-13-17-16(12-15-18(17)19(15,2)3)21(20-13)11-7-10-14-8-5-4-6-9-14/h4-10,15,18H,11-12H2,1-3H3/b10-7+/t15-,18-/m1/s1.
What are the key properties of (2S,4R)-3,3,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
(2S,4R)-3,3,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene has a molecular weight of 278.40 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-3,3,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is sourced from PubChem (CID 46225233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).