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

C25H33N3O — CID 126556158

IUPAC1-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
SMILES[2H]C(O)(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3C)c1ccc(C)cc1
InChIInChI=1S/C25H33N3O/c1-18-8-10-19(11-9-18)24(29)7-4-13-27-14-12-22-21(17-27)20-5-3-6-23-25(20)28(22)16-15-26(23)2/h3,5-6,8-11,21-22,24,29H,4,7,12-17H2,1-2H3/t21-,22-,24?/m0/s1/i24D
InChIKeyDGYZVICDXQMZGU-IGWLMDAKSA-N
MW392.57 g/mol
LogP3.94
Rot. Bonds5

About 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

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 (PubChem CID 126556158) has the molecular formula C25H33N3O and a molecular weight of 392.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID126556158
Molecular FormulaC25H33N3O
Molecular Weight392.57 g/mol
Exact Mass392.27
IUPAC Name1-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
SMILES[2H]C(O)(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3C)c1ccc(C)cc1
InChIInChI=1S/C25H33N3O/c1-18-8-10-19(11-9-18)24(29)7-4-13-27-14-12-22-21(17-27)20-5-3-6-23-25(20)28(22)16-15-26(23)2/h3,5-6,8-11,21-22,24,29H,4,7,12-17H2,1-2H3/t21-,22-,24?/m0/s1/i24D
InChIKeyDGYZVICDXQMZGU-IGWLMDAKSA-N
XLogP3.94
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C(O)(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3C)c1ccc(C)cc1.
What is the InChIKey of 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?
The InChIKey is DGYZVICDXQMZGU-IGWLMDAKSA-N. The full InChI is InChI=1S/C25H33N3O/c1-18-8-10-19(11-9-18)24(29)7-4-13-27-14-12-22-21(17-27)20-5-3-6-23-25(20)28(22)16-15-26(23)2/h3,5-6,8-11,21-22,24,29H,4,7,12-17H2,1-2H3/t21-,22-,24?/m0/s1/i24D.
What are the key properties of 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?
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 has a molecular weight of 392.57 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126556158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).