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

C21H29NO — CID 70591050

IUPAC1-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]butan-1-one
SMILESCCCC(=O)C1CC2C3Cc4ccccc4[C@@]2(CC)CC1N3C
InChIInChI=1S/C21H29NO/c1-4-8-20(23)15-12-17-18-11-14-9-6-7-10-16(14)21(17,5-2)13-19(15)22(18)3/h6-7,9-10,15,17-19H,4-5,8,11-13H2,1-3H3/t15?,17?,18?,19?,21-/m1/s1
InChIKeyUFQKGPDVOXAENR-JMOKNTRWSA-N
MW311.47 g/mol
LogP3.97
Rot. Bonds4

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

1-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]butan-1-one (PubChem CID 70591050) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 1-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]butan-1-one.

Molecular Properties

Compound Name1-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]butan-1-one
PubChem CID70591050
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name1-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]butan-1-one
SMILESCCCC(=O)C1CC2C3Cc4ccccc4[C@@]2(CC)CC1N3C
InChIInChI=1S/C21H29NO/c1-4-8-20(23)15-12-17-18-11-14-9-6-7-10-16(14)21(17,5-2)13-19(15)22(18)3/h6-7,9-10,15,17-19H,4-5,8,11-13H2,1-3H3/t15?,17?,18?,19?,21-/m1/s1
InChIKeyUFQKGPDVOXAENR-JMOKNTRWSA-N
XLogP3.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]butan-1-one?
The IUPAC name of 1-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]butan-1-one (CID 70591050) is 1-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]butan-1-one.
What is the SMILES notation for 1-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]butan-1-one?
The canonical SMILES for 1-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]butan-1-one is CCCC(=O)C1CC2C3Cc4ccccc4[C@@]2(CC)CC1N3C.
What is the InChIKey of 1-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]butan-1-one?
The InChIKey is UFQKGPDVOXAENR-JMOKNTRWSA-N. The full InChI is InChI=1S/C21H29NO/c1-4-8-20(23)15-12-17-18-11-14-9-6-7-10-16(14)21(17,5-2)13-19(15)22(18)3/h6-7,9-10,15,17-19H,4-5,8,11-13H2,1-3H3/t15?,17?,18?,19?,21-/m1/s1.
What are the key properties of 1-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]butan-1-one?
1-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]butan-1-one has a molecular weight of 311.47 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-ethyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl]butan-1-one is sourced from PubChem (CID 70591050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).