(8R,9S,14S,16R,17R)-5-methyl-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-12-one

C19H25NO — CID 134939651

IUPAC(8R,9S,14S,16R,17R)-5-methyl-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-12-one
SMILESCC12CCCC34C5CC6C[C@@H]7[C@H]3N(C1)[C@H](C[C@]57CC6=O)[C@H]24
InChIInChI=1S/C19H25NO/c1-17-3-2-4-19-14-6-10-5-11-16(19)20(9-17)12(15(17)19)7-18(11,14)8-13(10)21/h10-12,14-16H,2-9H2,1H3/t10?,11-,12-,14?,15-,16-,17?,18-,19?/m1/s1
InChIKeyYJLVKWRVQSZKHC-TZOYIYMRSA-N
MW283.41 g/mol
LogP2.86
Rot. Bonds

About (8R,9S,14S,16R,17R)-5-methyl-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-12-one

(8R,9S,14S,16R,17R)-5-methyl-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-12-one (PubChem CID 134939651) has the molecular formula C19H25NO and a molecular weight of 283.41 g/mol. Its IUPAC name is (8R,9S,14S,16R,17R)-5-methyl-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-12-one.

Molecular Properties

Compound Name(8R,9S,14S,16R,17R)-5-methyl-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-12-one
PubChem CID134939651
Molecular FormulaC19H25NO
Molecular Weight283.41 g/mol
Exact Mass283.19
IUPAC Name(8R,9S,14S,16R,17R)-5-methyl-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-12-one
SMILESCC12CCCC34C5CC6C[C@@H]7[C@H]3N(C1)[C@H](C[C@]57CC6=O)[C@H]24
InChIInChI=1S/C19H25NO/c1-17-3-2-4-19-14-6-10-5-11-16(19)20(9-17)12(15(17)19)7-18(11,14)8-13(10)21/h10-12,14-16H,2-9H2,1H3/t10?,11-,12-,14?,15-,16-,17?,18-,19?/m1/s1
InChIKeyYJLVKWRVQSZKHC-TZOYIYMRSA-N
XLogP2.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,14S,16R,17R)-5-methyl-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-12-one with MolForge

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Related Compounds

(13S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-ol
CID 162416739
(1S,5S,11R,13R,14R,16S,17R,18S,19S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-13,19-diol
CID 10245073
(1R,5R,8R,9R,11R,14R,17S,18R)-7-(2-hydroxyethyl)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-16-one
CID 163071715
[(1S,5R,8R,9S,11R,13R,14R,16S,17R,18S,19S)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] 2,2-dimethylpropanoate
CID 101028051
[(1S,5R,8R,9S,11R,13R,14R,16S,17R,18S)-5-methyl-12-methylidene-19-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate
CID 177403275
(1R,5R,8R,9R,11R,12S,14R,17S,18R)-12-hydroxy-7-(2-hydroxyethyl)-5,12-dimethyl-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-16-one
CID 163100142
(1R,5R,8R,9S,12S,17S,18R)-12-hydroxy-7-(2-hydroxyethyl)-5,12-dimethyl-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-16-one
CID 163100139
(1S,5R,8R,9R,10S,11S,14S)-10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,19-dione
CID 163058393
[(1S,5R,9S,11R,13R,14R,16S,17R,18S,19S)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] 2-(trifluoromethyl)benzoate
CID 118727737
(1R,5R,6R,11R,12R,14R,15S,17R,20R,21R)-15-hydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosan-19-one
CID 163066046
[(1S,5R,8R,9S,11R,13R,14S,15S,16R,17R,18S,19R)-13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] acetate
CID 162940343
2-hydroxy-5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
CID 162846451

Frequently Asked Questions

What is the IUPAC name of (8R,9S,14S,16R,17R)-5-methyl-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-12-one?
The IUPAC name of (8R,9S,14S,16R,17R)-5-methyl-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-12-one (CID 134939651) is (8R,9S,14S,16R,17R)-5-methyl-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-12-one.
What is the SMILES notation for (8R,9S,14S,16R,17R)-5-methyl-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-12-one?
The canonical SMILES for (8R,9S,14S,16R,17R)-5-methyl-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-12-one is CC12CCCC34C5CC6C[C@@H]7[C@H]3N(C1)[C@H](C[C@]57CC6=O)[C@H]24.
What is the InChIKey of (8R,9S,14S,16R,17R)-5-methyl-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-12-one?
The InChIKey is YJLVKWRVQSZKHC-TZOYIYMRSA-N. The full InChI is InChI=1S/C19H25NO/c1-17-3-2-4-19-14-6-10-5-11-16(19)20(9-17)12(15(17)19)7-18(11,14)8-13(10)21/h10-12,14-16H,2-9H2,1H3/t10?,11-,12-,14?,15-,16-,17?,18-,19?/m1/s1.
What are the key properties of (8R,9S,14S,16R,17R)-5-methyl-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-12-one?
(8R,9S,14S,16R,17R)-5-methyl-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-12-one has a molecular weight of 283.41 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,14S,16R,17R)-5-methyl-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-12-one is sourced from PubChem (CID 134939651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).