(1R,2S,5S,6S,9R,12S,13R,16R,18S)-6,7,13-trimethyl-7-azahexacyclo[10.8.0.02,9.05,9.013,18.016,18]icosan-19-one

C22H33NO — CID 99576137

IUPAC(1R,2S,5S,6S,9R,12S,13R,16R,18S)-6,7,13-trimethyl-7-azahexacyclo[10.8.0.02,9.05,9.013,18.016,18]icosan-19-one
SMILESC[C@H]1[C@H]2CC[C@H]3[C@@H]4CC(=O)[C@@]56C[C@H]5CC[C@]6(C)[C@H]4CC[C@]23CN1C
InChIInChI=1S/C22H33NO/c1-13-16-4-5-18-15-10-19(24)22-11-14(22)6-8-20(22,2)17(15)7-9-21(16,18)12-23(13)3/h13-18H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,20+,21-,22+/m0/s1
InChIKeyPBPLSRQRDBOFMK-YVCXWCFRSA-N
MW327.51 g/mol
LogP4.14
Rot. Bonds

About (1R,2S,5S,6S,9R,12S,13R,16R,18S)-6,7,13-trimethyl-7-azahexacyclo[10.8.0.02,9.05,9.013,18.016,18]icosan-19-one

(1R,2S,5S,6S,9R,12S,13R,16R,18S)-6,7,13-trimethyl-7-azahexacyclo[10.8.0.02,9.05,9.013,18.016,18]icosan-19-one (PubChem CID 99576137) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is (1R,2S,5S,6S,9R,12S,13R,16R,18S)-6,7,13-trimethyl-7-azahexacyclo[10.8.0.02,9.05,9.013,18.016,18]icosan-19-one.

Molecular Properties

Compound Name(1R,2S,5S,6S,9R,12S,13R,16R,18S)-6,7,13-trimethyl-7-azahexacyclo[10.8.0.02,9.05,9.013,18.016,18]icosan-19-one
PubChem CID99576137
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Name(1R,2S,5S,6S,9R,12S,13R,16R,18S)-6,7,13-trimethyl-7-azahexacyclo[10.8.0.02,9.05,9.013,18.016,18]icosan-19-one
SMILESC[C@H]1[C@H]2CC[C@H]3[C@@H]4CC(=O)[C@@]56C[C@H]5CC[C@]6(C)[C@H]4CC[C@]23CN1C
InChIInChI=1S/C22H33NO/c1-13-16-4-5-18-15-10-19(24)22-11-14(22)6-8-20(22,2)17(15)7-9-21(16,18)12-23(13)3/h13-18H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,20+,21-,22+/m0/s1
InChIKeyPBPLSRQRDBOFMK-YVCXWCFRSA-N
XLogP4.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2S,5S,6S,9R,12S,13R,16R,18S)-6,7,13-trimethyl-7-azahexacyclo[10.8.0.02,9.05,9.013,18.016,18]icosan-19-one with MolForge

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Related Compounds

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(2S,5S)-7,7,7-trideuterio-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylheptane-3,4-dione
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(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-14-[(2S,3R,4R)-3,4,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
CID 23239301
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(1R,2S,5S,6S,9R,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-14-ene
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CID 132529828
(1S,2R,5S,6S,9R,12R,13S,16R)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
CID 162847174
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N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]acetamide
CID 162957405
N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]cyclopropanecarboxamide
CID 25053284

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,9R,12S,13R,16R,18S)-6,7,13-trimethyl-7-azahexacyclo[10.8.0.02,9.05,9.013,18.016,18]icosan-19-one?
The IUPAC name of (1R,2S,5S,6S,9R,12S,13R,16R,18S)-6,7,13-trimethyl-7-azahexacyclo[10.8.0.02,9.05,9.013,18.016,18]icosan-19-one (CID 99576137) is (1R,2S,5S,6S,9R,12S,13R,16R,18S)-6,7,13-trimethyl-7-azahexacyclo[10.8.0.02,9.05,9.013,18.016,18]icosan-19-one.
What is the SMILES notation for (1R,2S,5S,6S,9R,12S,13R,16R,18S)-6,7,13-trimethyl-7-azahexacyclo[10.8.0.02,9.05,9.013,18.016,18]icosan-19-one?
The canonical SMILES for (1R,2S,5S,6S,9R,12S,13R,16R,18S)-6,7,13-trimethyl-7-azahexacyclo[10.8.0.02,9.05,9.013,18.016,18]icosan-19-one is C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC(=O)[C@@]56C[C@H]5CC[C@]6(C)[C@H]4CC[C@]23CN1C.
What is the InChIKey of (1R,2S,5S,6S,9R,12S,13R,16R,18S)-6,7,13-trimethyl-7-azahexacyclo[10.8.0.02,9.05,9.013,18.016,18]icosan-19-one?
The InChIKey is PBPLSRQRDBOFMK-YVCXWCFRSA-N. The full InChI is InChI=1S/C22H33NO/c1-13-16-4-5-18-15-10-19(24)22-11-14(22)6-8-20(22,2)17(15)7-9-21(16,18)12-23(13)3/h13-18H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,20+,21-,22+/m0/s1.
What are the key properties of (1R,2S,5S,6S,9R,12S,13R,16R,18S)-6,7,13-trimethyl-7-azahexacyclo[10.8.0.02,9.05,9.013,18.016,18]icosan-19-one?
(1R,2S,5S,6S,9R,12S,13R,16R,18S)-6,7,13-trimethyl-7-azahexacyclo[10.8.0.02,9.05,9.013,18.016,18]icosan-19-one has a molecular weight of 327.51 g/mol, XLogP of 4.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,9R,12S,13R,16R,18S)-6,7,13-trimethyl-7-azahexacyclo[10.8.0.02,9.05,9.013,18.016,18]icosan-19-one is sourced from PubChem (CID 99576137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).