(1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol

C25H32N2O — CID 158940296

IUPAC(1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol
SMILESCc1ccc([C@H](O)CCCN2CC[C@H]3[C@@H](C2)c2cccc4c2N3CCC4)cc1
InChIInChI=1S/C25H32N2O/c1-18-9-11-19(12-10-18)24(28)8-4-14-26-16-13-23-22(17-26)21-7-2-5-20-6-3-15-27(23)25(20)21/h2,5,7,9-12,22-24,28H,3-4,6,8,13-17H2,1H3/t22-,23-,24+/m0/s1
InChIKeyJKDUUMGOJLDWCH-KMDXXIMOSA-N
MW376.54 g/mol
LogP4.43
Rot. Bonds5

About (1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol

(1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol (PubChem CID 158940296) has the molecular formula C25H32N2O and a molecular weight of 376.54 g/mol. Its IUPAC name is (1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol.

Molecular Properties

Compound Name(1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol
PubChem CID158940296
Molecular FormulaC25H32N2O
Molecular Weight376.54 g/mol
Exact Mass376.25
IUPAC Name(1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol
SMILESCc1ccc([C@H](O)CCCN2CC[C@H]3[C@@H](C2)c2cccc4c2N3CCC4)cc1
InChIInChI=1S/C25H32N2O/c1-18-9-11-19(12-10-18)24(28)8-4-14-26-16-13-23-22(17-26)21-7-2-5-20-6-3-15-27(23)25(20)21/h2,5,7,9-12,22-24,28H,3-4,6,8,13-17H2,1H3/t22-,23-,24+/m0/s1
InChIKeyJKDUUMGOJLDWCH-KMDXXIMOSA-N
XLogP4.43
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol with MolForge

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Related Compounds

(1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-fluorophenyl)butan-1-ol;(1S)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;(1S)-1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-ol
CID 160810390
1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-ol
CID 135232090
1-deuterio-1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-ol
CID 126556158
(10S,15R)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
CID 177208315
12-[4-(4-fluorophenyl)-4-hydroxybutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 130289393
1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 58806125
fluorobenzene;(10R,15S)-12-propyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene;yttrium
CID 58195933
4-[(4aS,9bS)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-ol
CID 70572745
4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)-1-(4-fluorophenyl)butan-1-one
CID 22021641
3-(3,4-dihydro-2H-quinolin-1-yl)-1-(4-methylphenyl)propan-1-ol
CID 62618632
1-(4-methylphenyl)-4-(2,2,3,3-tetradeuterio-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-one
CID 161270909
(11R,16S)-14-(4-cyclohexylbutyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 21302551

Frequently Asked Questions

What is the IUPAC name of (1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol?
The IUPAC name of (1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol (CID 158940296) is (1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol.
What is the SMILES notation for (1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol?
The canonical SMILES for (1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol is Cc1ccc([C@H](O)CCCN2CC[C@H]3[C@@H](C2)c2cccc4c2N3CCC4)cc1.
What is the InChIKey of (1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol?
The InChIKey is JKDUUMGOJLDWCH-KMDXXIMOSA-N. The full InChI is InChI=1S/C25H32N2O/c1-18-9-11-19(12-10-18)24(28)8-4-14-26-16-13-23-22(17-26)21-7-2-5-20-6-3-15-27(23)25(20)21/h2,5,7,9-12,22-24,28H,3-4,6,8,13-17H2,1H3/t22-,23-,24+/m0/s1.
What are the key properties of (1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol?
(1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol has a molecular weight of 376.54 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol is sourced from PubChem (CID 158940296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).