(1S,2R,6S,7R)-5-[4-(dimethylamino)phenyl]-4-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one

C24H25NO — CID 102307973

IUPAC(1S,2R,6S,7R)-5-[4-(dimethylamino)phenyl]-4-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCN(C)c1ccc(C2=C(c3ccccc3)C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@H]23)cc1
InChIInChI=1S/C24H25NO/c1-25(2)19-12-10-16(11-13-19)20-21-17-8-9-18(14-17)23(21)24(26)22(20)15-6-4-3-5-7-15/h3-7,10-13,17-18,21,23H,8-9,14H2,1-2H3/t17-,18+,21-,23-/m1/s1
InChIKeyGKUDVXXFNXJAJD-NNTZPNAXSA-N
MW343.47 g/mol
LogP4.91
Rot. Bonds3

About (1S,2R,6S,7R)-5-[4-(dimethylamino)phenyl]-4-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one

(1S,2R,6S,7R)-5-[4-(dimethylamino)phenyl]-4-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 102307973) has the molecular formula C24H25NO and a molecular weight of 343.47 g/mol. Its IUPAC name is (1S,2R,6S,7R)-5-[4-(dimethylamino)phenyl]-4-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-5-[4-(dimethylamino)phenyl]-4-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID102307973
Molecular FormulaC24H25NO
Molecular Weight343.47 g/mol
Exact Mass343.19
IUPAC Name(1S,2R,6S,7R)-5-[4-(dimethylamino)phenyl]-4-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCN(C)c1ccc(C2=C(c3ccccc3)C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@H]23)cc1
InChIInChI=1S/C24H25NO/c1-25(2)19-12-10-16(11-13-19)20-21-17-8-9-18(14-17)23(21)24(26)22(20)15-6-4-3-5-7-15/h3-7,10-13,17-18,21,23H,8-9,14H2,1-2H3/t17-,18+,21-,23-/m1/s1
InChIKeyGKUDVXXFNXJAJD-NNTZPNAXSA-N
XLogP4.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-methyl-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one
CID 72800982
3,4-diphenyltricyclo[4.2.1.02,5]non-3-ene
CID 85345194
(1R,2S,6R,7S)-4-(1-methylindol-3-yl)-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one
CID 53377355
(1S,7R)-5-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]tricyclo[5.2.1.02,6]dec-4-en-3-one
CID 71619391
(1R,2S,6S,7R)-4,5,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione
CID 98174899
(1R,2R,6S,7S)-5-(4-methoxyphenyl)-4-phenyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 132543669
2-bromo-3-[4-(dimethylamino)phenyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
CID 25205282
(1R,2S,5R,6S)-3-(methoxymethyl)-4-phenyltricyclo[4.2.1.02,5]non-3-ene
CID 102176616
1-[4-(dimethylamino)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione
CID 110558728
4-(dimethylamino)benzaldehyde;4-phenylbenzaldehyde
CID 19981020
N-[(1S,2R,3S,4R)-3-[4-(dimethylamino)phenyl]-2-bicyclo[2.2.1]heptanyl]acetamide
CID 11173330
N,N-dimethylaniline
CID 70392672

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-5-[4-(dimethylamino)phenyl]-4-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (1S,2R,6S,7R)-5-[4-(dimethylamino)phenyl]-4-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one (CID 102307973) is (1S,2R,6S,7R)-5-[4-(dimethylamino)phenyl]-4-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (1S,2R,6S,7R)-5-[4-(dimethylamino)phenyl]-4-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (1S,2R,6S,7R)-5-[4-(dimethylamino)phenyl]-4-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one is CN(C)c1ccc(C2=C(c3ccccc3)C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@H]23)cc1.
What is the InChIKey of (1S,2R,6S,7R)-5-[4-(dimethylamino)phenyl]-4-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is GKUDVXXFNXJAJD-NNTZPNAXSA-N. The full InChI is InChI=1S/C24H25NO/c1-25(2)19-12-10-16(11-13-19)20-21-17-8-9-18(14-17)23(21)24(26)22(20)15-6-4-3-5-7-15/h3-7,10-13,17-18,21,23H,8-9,14H2,1-2H3/t17-,18+,21-,23-/m1/s1.
What are the key properties of (1S,2R,6S,7R)-5-[4-(dimethylamino)phenyl]-4-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one?
(1S,2R,6S,7R)-5-[4-(dimethylamino)phenyl]-4-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 343.47 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-5-[4-(dimethylamino)phenyl]-4-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 102307973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).