(5S,7S)-1-methyl-7-[[2,2,6,6-tetradeuterio-4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

C24H29Cl2NO — CID 71752131

IUPAC(5S,7S)-1-methyl-7-[[2,2,6,6-tetradeuterio-4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
SMILES[2H]C1([2H])CC(c2c(Cl)cccc2Cl)CC([2H])([2H])N1C[C@H]1CCc2c(C)cccc2[C@@H](O)C1
InChIInChI=1S/C24H29Cl2NO/c1-16-4-2-5-20-19(16)9-8-17(14-23(20)28)15-27-12-10-18(11-13-27)24-21(25)6-3-7-22(24)26/h2-7,17-18,23,28H,8-15H2,1H3/t17-,23-/m0/s1/i12D2,13D2
InChIKeyOHRDCQFCAWLDBP-AVNLCKPRSA-N
MW422.43 g/mol
LogP6.17
Rot. Bonds3

About (5S,7S)-1-methyl-7-[[2,2,6,6-tetradeuterio-4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

(5S,7S)-1-methyl-7-[[2,2,6,6-tetradeuterio-4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (PubChem CID 71752131) has the molecular formula C24H29Cl2NO and a molecular weight of 422.43 g/mol. Its IUPAC name is (5S,7S)-1-methyl-7-[[2,2,6,6-tetradeuterio-4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol.

Molecular Properties

Compound Name(5S,7S)-1-methyl-7-[[2,2,6,6-tetradeuterio-4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
PubChem CID71752131
Molecular FormulaC24H29Cl2NO
Molecular Weight422.43 g/mol
Exact Mass421.19
IUPAC Name(5S,7S)-1-methyl-7-[[2,2,6,6-tetradeuterio-4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
SMILES[2H]C1([2H])CC(c2c(Cl)cccc2Cl)CC([2H])([2H])N1C[C@H]1CCc2c(C)cccc2[C@@H](O)C1
InChIInChI=1S/C24H29Cl2NO/c1-16-4-2-5-20-19(16)9-8-17(14-23(20)28)15-27-12-10-18(11-13-27)24-21(25)6-3-7-22(24)26/h2-7,17-18,23,28H,8-15H2,1H3/t17-,23-/m0/s1/i12D2,13D2
InChIKeyOHRDCQFCAWLDBP-AVNLCKPRSA-N
XLogP6.17
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.43
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5S,7S)-1-methyl-7-[[2,2,6,6-tetradeuterio-4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol with MolForge

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Related Compounds

(5R,7R)-7-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 66895929
7-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride
CID 10162201
(5S,7S)-7-[[2-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride
CID 21061232
1-fluoro-7-[[4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 10222865
7-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 10296162
1-chloro-3-methyl-2-(4-methylcyclohexyl)benzene
CID 163634029
3-(aminomethyl)-4-chloro-2,3-dihydro-1H-inden-1-ol
CID 82125901
(6R,8S)-3-chloro-6-[[4-(2-methylphenyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-ol
CID 11326191
(1R)-4-methyl-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 134159261
(3-chloro-2-cyclopropylphenyl)methanol
CID 118269674
2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 15005462
4,5-dichloro-2,3-dihydro-1H-inden-1-ol
CID 22757692

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-1-methyl-7-[[2,2,6,6-tetradeuterio-4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The IUPAC name of (5S,7S)-1-methyl-7-[[2,2,6,6-tetradeuterio-4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (CID 71752131) is (5S,7S)-1-methyl-7-[[2,2,6,6-tetradeuterio-4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol.
What is the SMILES notation for (5S,7S)-1-methyl-7-[[2,2,6,6-tetradeuterio-4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The canonical SMILES for (5S,7S)-1-methyl-7-[[2,2,6,6-tetradeuterio-4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol is [2H]C1([2H])CC(c2c(Cl)cccc2Cl)CC([2H])([2H])N1C[C@H]1CCc2c(C)cccc2[C@@H](O)C1.
What is the InChIKey of (5S,7S)-1-methyl-7-[[2,2,6,6-tetradeuterio-4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The InChIKey is OHRDCQFCAWLDBP-AVNLCKPRSA-N. The full InChI is InChI=1S/C24H29Cl2NO/c1-16-4-2-5-20-19(16)9-8-17(14-23(20)28)15-27-12-10-18(11-13-27)24-21(25)6-3-7-22(24)26/h2-7,17-18,23,28H,8-15H2,1H3/t17-,23-/m0/s1/i12D2,13D2.
What are the key properties of (5S,7S)-1-methyl-7-[[2,2,6,6-tetradeuterio-4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
(5S,7S)-1-methyl-7-[[2,2,6,6-tetradeuterio-4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol has a molecular weight of 422.43 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-1-methyl-7-[[2,2,6,6-tetradeuterio-4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol is sourced from PubChem (CID 71752131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).