2-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]propan-2-ol

C20H29NO — CID 22804099

IUPAC2-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]propan-2-ol
SMILESCC[C@]12CC3C(C(C)(C)O)CC1C(Cc1ccccc12)N3C
InChIInChI=1S/C20H29NO/c1-5-20-12-18-15(19(2,3)22)11-16(20)17(21(18)4)10-13-8-6-7-9-14(13)20/h6-9,15-18,22H,5,10-12H2,1-4H3/t15?,16?,17?,18?,20-/m1/s1
InChIKeyLSEFHTOCASYILT-JMSRLDAHSA-N
MW299.46 g/mol
LogP3.37
Rot. Bonds2

About 2-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]propan-2-ol

2-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]propan-2-ol (PubChem CID 22804099) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is 2-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]propan-2-ol
PubChem CID22804099
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name2-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]propan-2-ol
SMILESCC[C@]12CC3C(C(C)(C)O)CC1C(Cc1ccccc12)N3C
InChIInChI=1S/C20H29NO/c1-5-20-12-18-15(19(2,3)22)11-16(20)17(21(18)4)10-13-8-6-7-9-14(13)20/h6-9,15-18,22H,5,10-12H2,1-4H3/t15?,16?,17?,18?,20-/m1/s1
InChIKeyLSEFHTOCASYILT-JMSRLDAHSA-N
XLogP3.37
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]propan-2-ol?
The IUPAC name of 2-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]propan-2-ol (CID 22804099) is 2-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]propan-2-ol.
What is the SMILES notation for 2-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]propan-2-ol?
The canonical SMILES for 2-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]propan-2-ol is CC[C@]12CC3C(C(C)(C)O)CC1C(Cc1ccccc12)N3C.
What is the InChIKey of 2-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]propan-2-ol?
The InChIKey is LSEFHTOCASYILT-JMSRLDAHSA-N. The full InChI is InChI=1S/C20H29NO/c1-5-20-12-18-15(19(2,3)22)11-16(20)17(21(18)4)10-13-8-6-7-9-14(13)20/h6-9,15-18,22H,5,10-12H2,1-4H3/t15?,16?,17?,18?,20-/m1/s1.
What are the key properties of 2-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]propan-2-ol?
2-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]propan-2-ol has a molecular weight of 299.46 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]propan-2-ol is sourced from PubChem (CID 22804099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).