2-[3-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propyl]phenol

C23H29N3O — CID 172549467

IUPAC2-[3-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propyl]phenol
SMILESCN1CCN2c3c(cccc31)[C@@H]1CN(CCCc3ccccc3O)CC[C@@H]12
InChIInChI=1S/C23H29N3O/c1-24-14-15-26-20-11-13-25(12-5-7-17-6-2-3-10-22(17)27)16-19(20)18-8-4-9-21(24)23(18)26/h2-4,6,8-10,19-20,27H,5,7,11-16H2,1H3/t19-,20-/m0/s1
InChIKeyQHGQTTRIGSUFBI-PMACEKPBSA-N
MW363.51 g/mol
LogP3.45
Rot. Bonds4

About 2-[3-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propyl]phenol

2-[3-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propyl]phenol (PubChem CID 172549467) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 2-[3-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propyl]phenol.

Molecular Properties

Compound Name2-[3-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propyl]phenol
PubChem CID172549467
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name2-[3-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propyl]phenol
SMILESCN1CCN2c3c(cccc31)[C@@H]1CN(CCCc3ccccc3O)CC[C@@H]12
InChIInChI=1S/C23H29N3O/c1-24-14-15-26-20-11-13-25(12-5-7-17-6-2-3-10-22(17)27)16-19(20)18-8-4-9-21(24)23(18)26/h2-4,6,8-10,19-20,27H,5,7,11-16H2,1H3/t19-,20-/m0/s1
InChIKeyQHGQTTRIGSUFBI-PMACEKPBSA-N
XLogP3.45
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propyl]phenol with MolForge

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Related Compounds

(10R,15S)-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 162421364
12-[2-(2-ethylphenyl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 174266952
4-methyl-12-[3-(2-pyridin-4-yloxyphenyl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 177208606
2-[2-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]ethyl]benzonitrile
CID 171835643
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-(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
4-methyl-12-[2-(2-methyl-1-benzofuran-7-yl)ethyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 177208486
1-(4-fluorophenyl)-4-[(10R,15R)-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 90655125
4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one
CID 153415795
(10R)-12-[3-(4-fluorophenoxy)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 70253794
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
4-methyl-12-[(4Z)-4-methylsulfanylhepta-4,6-dienyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 177208268

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propyl]phenol?
The IUPAC name of 2-[3-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propyl]phenol (CID 172549467) is 2-[3-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propyl]phenol.
What is the SMILES notation for 2-[3-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propyl]phenol?
The canonical SMILES for 2-[3-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propyl]phenol is CN1CCN2c3c(cccc31)[C@@H]1CN(CCCc3ccccc3O)CC[C@@H]12.
What is the InChIKey of 2-[3-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propyl]phenol?
The InChIKey is QHGQTTRIGSUFBI-PMACEKPBSA-N. The full InChI is InChI=1S/C23H29N3O/c1-24-14-15-26-20-11-13-25(12-5-7-17-6-2-3-10-22(17)27)16-19(20)18-8-4-9-21(24)23(18)26/h2-4,6,8-10,19-20,27H,5,7,11-16H2,1H3/t19-,20-/m0/s1.
What are the key properties of 2-[3-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propyl]phenol?
2-[3-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propyl]phenol has a molecular weight of 363.51 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propyl]phenol is sourced from PubChem (CID 172549467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).