(1R,9R,10S)-16-cyclobutyl-10,12-dimethyl-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol

C20H27NO2 — CID 90673029

IUPAC(1R,9R,10S)-16-cyclobutyl-10,12-dimethyl-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
SMILESCC1C[C@]23CCN(C4CCC4)[C@H](Cc4ccc(O)cc42)[C@@]3(C)O1
InChIInChI=1S/C20H27NO2/c1-13-12-20-8-9-21(15-4-3-5-15)18(19(20,2)23-13)10-14-6-7-16(22)11-17(14)20/h6-7,11,13,15,18,22H,3-5,8-10,12H2,1-2H3/t13?,18-,19-,20-/m1/s1
InChIKeyPSAMIYWMKSUCJL-SCASHUABSA-N
MW313.44 g/mol
LogP3.38
Rot. Bonds1

About (1R,9R,10S)-16-cyclobutyl-10,12-dimethyl-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol

(1R,9R,10S)-16-cyclobutyl-10,12-dimethyl-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol (PubChem CID 90673029) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (1R,9R,10S)-16-cyclobutyl-10,12-dimethyl-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1R,9R,10S)-16-cyclobutyl-10,12-dimethyl-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
PubChem CID90673029
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(1R,9R,10S)-16-cyclobutyl-10,12-dimethyl-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
SMILESCC1C[C@]23CCN(C4CCC4)[C@H](Cc4ccc(O)cc42)[C@@]3(C)O1
InChIInChI=1S/C20H27NO2/c1-13-12-20-8-9-21(15-4-3-5-15)18(19(20,2)23-13)10-14-6-7-16(22)11-17(14)20/h6-7,11,13,15,18,22H,3-5,8-10,12H2,1-2H3/t13?,18-,19-,20-/m1/s1
InChIKeyPSAMIYWMKSUCJL-SCASHUABSA-N
XLogP3.38
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,9R,10S)-16-cyclobutyl-10,12-dimethyl-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S)-16-cyclobutyl-10,12-dimethyl-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol?
The IUPAC name of (1R,9R,10S)-16-cyclobutyl-10,12-dimethyl-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol (CID 90673029) is (1R,9R,10S)-16-cyclobutyl-10,12-dimethyl-11-oxa-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,10S)-16-cyclobutyl-10,12-dimethyl-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1R,9R,10S)-16-cyclobutyl-10,12-dimethyl-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol is CC1C[C@]23CCN(C4CCC4)[C@H](Cc4ccc(O)cc42)[C@@]3(C)O1.
What is the InChIKey of (1R,9R,10S)-16-cyclobutyl-10,12-dimethyl-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol?
The InChIKey is PSAMIYWMKSUCJL-SCASHUABSA-N. The full InChI is InChI=1S/C20H27NO2/c1-13-12-20-8-9-21(15-4-3-5-15)18(19(20,2)23-13)10-14-6-7-16(22)11-17(14)20/h6-7,11,13,15,18,22H,3-5,8-10,12H2,1-2H3/t13?,18-,19-,20-/m1/s1.
What are the key properties of (1R,9R,10S)-16-cyclobutyl-10,12-dimethyl-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol?
(1R,9R,10S)-16-cyclobutyl-10,12-dimethyl-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol has a molecular weight of 313.44 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S)-16-cyclobutyl-10,12-dimethyl-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 90673029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).