(1R,2S,5R,6S,9S,12S,13S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one

C21H27NO — CID 162933434

IUPAC(1R,2S,5R,6S,9S,12S,13S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one
SMILESC[C@@H]1N=C[C@@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@]54C)[C@@H]2CC[C@@H]13
InChIInChI=1S/C21H27NO/c1-13-17-5-6-19-16-4-3-14-11-15(23)7-9-20(14,2)18(16)8-10-21(17,19)12-22-13/h7,9,11-13,16-19H,3-6,8,10H2,1-2H3/t13-,16+,17-,18-,19-,20+,21+/m0/s1
InChIKeyBQDQUFADQUPXAM-DLJLOSKWSA-N
MW309.45 g/mol
LogP4.36
Rot. Bonds

About (1R,2S,5R,6S,9S,12S,13S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one

(1R,2S,5R,6S,9S,12S,13S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one (PubChem CID 162933434) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is (1R,2S,5R,6S,9S,12S,13S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one.

Molecular Properties

Compound Name(1R,2S,5R,6S,9S,12S,13S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one
PubChem CID162933434
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name(1R,2S,5R,6S,9S,12S,13S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one
SMILESC[C@@H]1N=C[C@@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@]54C)[C@@H]2CC[C@@H]13
InChIInChI=1S/C21H27NO/c1-13-17-5-6-19-16-4-3-14-11-15(23)7-9-20(14,2)18(16)8-10-21(17,19)12-22-13/h7,9,11-13,16-19H,3-6,8,10H2,1-2H3/t13-,16+,17-,18-,19-,20+,21+/m0/s1
InChIKeyBQDQUFADQUPXAM-DLJLOSKWSA-N
XLogP4.36
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2S,5R,6S,9S,12S,13S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6S,9S,12S,13S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one?
The IUPAC name of (1R,2S,5R,6S,9S,12S,13S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one (CID 162933434) is (1R,2S,5R,6S,9S,12S,13S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one.
What is the SMILES notation for (1R,2S,5R,6S,9S,12S,13S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one?
The canonical SMILES for (1R,2S,5R,6S,9S,12S,13S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one is C[C@@H]1N=C[C@@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@]54C)[C@@H]2CC[C@@H]13.
What is the InChIKey of (1R,2S,5R,6S,9S,12S,13S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one?
The InChIKey is BQDQUFADQUPXAM-DLJLOSKWSA-N. The full InChI is InChI=1S/C21H27NO/c1-13-17-5-6-19-16-4-3-14-11-15(23)7-9-20(14,2)18(16)8-10-21(17,19)12-22-13/h7,9,11-13,16-19H,3-6,8,10H2,1-2H3/t13-,16+,17-,18-,19-,20+,21+/m0/s1.
What are the key properties of (1R,2S,5R,6S,9S,12S,13S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one?
(1R,2S,5R,6S,9S,12S,13S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one has a molecular weight of 309.45 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6S,9S,12S,13S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one is sourced from PubChem (CID 162933434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).