(1S,9R,10R,12S)-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one

C17H21NO — CID 54005917

IUPAC(1S,9R,10R,12S)-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
SMILESC[C@H]1C[C@H]2[C@H]3Cc4ccccc4[C@@]2(CCN3)CC1=O
InChIInChI=1S/C17H21NO/c1-11-8-14-15-9-12-4-2-3-5-13(12)17(14,6-7-18-15)10-16(11)19/h2-5,11,14-15,18H,6-10H2,1H3/t11-,14-,15+,17+/m0/s1
InChIKeyKOWKYHVVFKUDLI-ZYIUAKIQSA-N
MW255.36 g/mol
LogP2.46
Rot. Bonds

About (1S,9R,10R,12S)-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one

(1S,9R,10R,12S)-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one (PubChem CID 54005917) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is (1S,9R,10R,12S)-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one.

Molecular Properties

Compound Name(1S,9R,10R,12S)-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
PubChem CID54005917
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name(1S,9R,10R,12S)-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
SMILESC[C@H]1C[C@H]2[C@H]3Cc4ccccc4[C@@]2(CCN3)CC1=O
InChIInChI=1S/C17H21NO/c1-11-8-14-15-9-12-4-2-3-5-13(12)17(14,6-7-18-15)10-16(11)19/h2-5,11,14-15,18H,6-10H2,1H3/t11-,14-,15+,17+/m0/s1
InChIKeyKOWKYHVVFKUDLI-ZYIUAKIQSA-N
XLogP2.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,9R,10R,12S)-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one 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 (1S,9R,10R,12S)-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The IUPAC name of (1S,9R,10R,12S)-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one (CID 54005917) is (1S,9R,10R,12S)-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one.
What is the SMILES notation for (1S,9R,10R,12S)-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The canonical SMILES for (1S,9R,10R,12S)-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one is C[C@H]1C[C@H]2[C@H]3Cc4ccccc4[C@@]2(CCN3)CC1=O.
What is the InChIKey of (1S,9R,10R,12S)-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The InChIKey is KOWKYHVVFKUDLI-ZYIUAKIQSA-N. The full InChI is InChI=1S/C17H21NO/c1-11-8-14-15-9-12-4-2-3-5-13(12)17(14,6-7-18-15)10-16(11)19/h2-5,11,14-15,18H,6-10H2,1H3/t11-,14-,15+,17+/m0/s1.
What are the key properties of (1S,9R,10R,12S)-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
(1S,9R,10R,12S)-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one has a molecular weight of 255.36 g/mol, XLogP of 2.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,12S)-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one is sourced from PubChem (CID 54005917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).