(1R,9R,13S)-1,10-dimethyl-13-(3-phenylpropylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

C23H30N2O — CID 118507351

IUPAC(1R,9R,13S)-1,10-dimethyl-13-(3-phenylpropylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2NCCCc1ccccc1
InChIInChI=1S/C23H30N2O/c1-23-12-14-25(2)21(15-18-10-11-19(26)16-20(18)23)22(23)24-13-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11,16,21-22,24,26H,6,9,12-15H2,1-2H3/t21-,22-,23-/m1/s1
InChIKeyIPNFSOHLENCCDX-DNVJHFABSA-N
MW350.51 g/mol
LogP3.50
Rot. Bonds5

About (1R,9R,13S)-1,10-dimethyl-13-(3-phenylpropylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

(1R,9R,13S)-1,10-dimethyl-13-(3-phenylpropylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 118507351) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is (1R,9R,13S)-1,10-dimethyl-13-(3-phenylpropylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1R,9R,13S)-1,10-dimethyl-13-(3-phenylpropylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
PubChem CID118507351
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC Name(1R,9R,13S)-1,10-dimethyl-13-(3-phenylpropylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2NCCCc1ccccc1
InChIInChI=1S/C23H30N2O/c1-23-12-14-25(2)21(15-18-10-11-19(26)16-20(18)23)22(23)24-13-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11,16,21-22,24,26H,6,9,12-15H2,1-2H3/t21-,22-,23-/m1/s1
InChIKeyIPNFSOHLENCCDX-DNVJHFABSA-N
XLogP3.50
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,13S)-1,10-dimethyl-13-(3-phenylpropylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The IUPAC name of (1R,9R,13S)-1,10-dimethyl-13-(3-phenylpropylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 118507351) is (1R,9R,13S)-1,10-dimethyl-13-(3-phenylpropylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1R,9R,13S)-1,10-dimethyl-13-(3-phenylpropylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1R,9R,13S)-1,10-dimethyl-13-(3-phenylpropylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is CN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2NCCCc1ccccc1.
What is the InChIKey of (1R,9R,13S)-1,10-dimethyl-13-(3-phenylpropylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The InChIKey is IPNFSOHLENCCDX-DNVJHFABSA-N. The full InChI is InChI=1S/C23H30N2O/c1-23-12-14-25(2)21(15-18-10-11-19(26)16-20(18)23)22(23)24-13-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11,16,21-22,24,26H,6,9,12-15H2,1-2H3/t21-,22-,23-/m1/s1.
What are the key properties of (1R,9R,13S)-1,10-dimethyl-13-(3-phenylpropylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
(1R,9R,13S)-1,10-dimethyl-13-(3-phenylpropylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 350.51 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13S)-1,10-dimethyl-13-(3-phenylpropylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 118507351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).