(1R,9R,10R)-16-pentyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol

C20H29NO — CID 15177921

IUPAC(1R,9R,10R)-16-pentyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
SMILESCCCCCN1CC[C@]23CCC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C20H29NO/c1-2-3-4-11-21-12-10-20-9-5-6-17(20)19(21)13-15-7-8-16(22)14-18(15)20/h7-8,14,17,19,22H,2-6,9-13H2,1H3/t17-,19+,20+/m0/s1
InChIKeyAJYDINJJSIXHKN-DFQSSKMNSA-N
MW299.46 g/mol
LogP4.25
Rot. Bonds4

About (1R,9R,10R)-16-pentyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol

(1R,9R,10R)-16-pentyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol (PubChem CID 15177921) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is (1R,9R,10R)-16-pentyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1R,9R,10R)-16-pentyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
PubChem CID15177921
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name(1R,9R,10R)-16-pentyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
SMILESCCCCCN1CC[C@]23CCC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C20H29NO/c1-2-3-4-11-21-12-10-20-9-5-6-17(20)19(21)13-15-7-8-16(22)14-18(15)20/h7-8,14,17,19,22H,2-6,9-13H2,1H3/t17-,19+,20+/m0/s1
InChIKeyAJYDINJJSIXHKN-DFQSSKMNSA-N
XLogP4.25
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,9S,10R)-17-propyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6916720
(1S,9S,10R)-17-(3-methylbutyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6916395
(1R,9R,10R)-16-(3-methylbut-2-enyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
CID 15177917
(1R,9R,10R)-16-(cyclobutylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
CID 15177909
1-(4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl)propan-2-one
CID 71439144
(1S,9R,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 23307193
(1S,9S,10R)-17-[2-(4-methylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride
CID 6916727
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5390113
(1R,9R,10R)-17-[2-(2-hydroxyethoxy)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride
CID 5486109
(1R,9S,10R)-17-[2-(1-methylpiperidin-4-yl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;sulfuric acid
CID 3047705
(1R,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5486124
(1S,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 22525276

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-16-pentyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol?
The IUPAC name of (1R,9R,10R)-16-pentyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol (CID 15177921) is (1R,9R,10R)-16-pentyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1R,9R,10R)-16-pentyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1R,9R,10R)-16-pentyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol is CCCCCN1CC[C@]23CCC[C@H]2[C@H]1Cc1ccc(O)cc13.
What is the InChIKey of (1R,9R,10R)-16-pentyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol?
The InChIKey is AJYDINJJSIXHKN-DFQSSKMNSA-N. The full InChI is InChI=1S/C20H29NO/c1-2-3-4-11-21-12-10-20-9-5-6-17(20)19(21)13-15-7-8-16(22)14-18(15)20/h7-8,14,17,19,22H,2-6,9-13H2,1H3/t17-,19+,20+/m0/s1.
What are the key properties of (1R,9R,10R)-16-pentyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol?
(1R,9R,10R)-16-pentyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol has a molecular weight of 299.46 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-16-pentyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 15177921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).