(1S,9S,10S)-17-[(1R)-1-cyclobutylethyl]-13-oxotetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide

C24H31NO2 — CID 134185104

IUPAC(1S,9S,10S)-17-[(1R)-1-cyclobutylethyl]-13-oxotetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
SMILESC[C@H](C1CCC1)C1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1ccc(C(N)=O)cc13
InChIInChI=1S/C24H31NO2/c1-14(15-3-2-4-15)19-9-10-24-13-18(26)7-8-21(24)20(19)11-16-5-6-17(23(25)27)12-22(16)24/h5-6,12,14-15,19-21H,2-4,7-11,13H2,1H3,(H2,25,27)/t14-,19?,20+,21+,24+/m1/s1
InChIKeyCSOMAKNLZAQLPR-JDGZKHTESA-N
MW365.52 g/mol
LogP4.41
Rot. Bonds3

About (1S,9S,10S)-17-[(1R)-1-cyclobutylethyl]-13-oxotetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide

(1S,9S,10S)-17-[(1R)-1-cyclobutylethyl]-13-oxotetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide (PubChem CID 134185104) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (1S,9S,10S)-17-[(1R)-1-cyclobutylethyl]-13-oxotetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name(1S,9S,10S)-17-[(1R)-1-cyclobutylethyl]-13-oxotetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
PubChem CID134185104
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name(1S,9S,10S)-17-[(1R)-1-cyclobutylethyl]-13-oxotetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
SMILESC[C@H](C1CCC1)C1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1ccc(C(N)=O)cc13
InChIInChI=1S/C24H31NO2/c1-14(15-3-2-4-15)19-9-10-24-13-18(26)7-8-21(24)20(19)11-16-5-6-17(23(25)27)12-22(16)24/h5-6,12,14-15,19-21H,2-4,7-11,13H2,1H3,(H2,25,27)/t14-,19?,20+,21+,24+/m1/s1
InChIKeyCSOMAKNLZAQLPR-JDGZKHTESA-N
XLogP4.41
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,9S,10S)-17-[(1R)-1-cyclobutylethyl]-13-oxotetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide with MolForge

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Related Compounds

(1R,9R)-17-[[(1R)-1-cyclopropylethyl]amino]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 130291654
17-(1-cyclopropylethyl)-N-[(2,4-dimethoxyphenyl)methyl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 123600766
3-methyl-3-propan-2-yl-1,2-dihydroindene-5-carboxamide
CID 177033599
(1R,9S)-17-[(2R)-pentan-2-yl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 163481967
(1R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 10427272
3-hydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 58646533
3-ethyl-3-propan-2-yl-1,2-dihydroindene-5-carboxamide
CID 174154365
spiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxamide
CID 175851005
(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 14698124
3-[(1S,4aR)-1-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]-4-ethylbenzamide;(1R)-1-cyclopropylethanamine
CID 144749127
(2'S,6S)-1,2'-dihydroxy-6,7-dimethyl-5'-oxospiro[6,7,8,9-tetrahydro-5H-benzo[8]annulene-10,1'-cyclohexane]-2-carboxamide
CID 174165709
(1R,9R,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 23307210

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S)-17-[(1R)-1-cyclobutylethyl]-13-oxotetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
The IUPAC name of (1S,9S,10S)-17-[(1R)-1-cyclobutylethyl]-13-oxotetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide (CID 134185104) is (1S,9S,10S)-17-[(1R)-1-cyclobutylethyl]-13-oxotetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide.
What is the SMILES notation for (1S,9S,10S)-17-[(1R)-1-cyclobutylethyl]-13-oxotetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
The canonical SMILES for (1S,9S,10S)-17-[(1R)-1-cyclobutylethyl]-13-oxotetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide is C[C@H](C1CCC1)C1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1ccc(C(N)=O)cc13.
What is the InChIKey of (1S,9S,10S)-17-[(1R)-1-cyclobutylethyl]-13-oxotetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
The InChIKey is CSOMAKNLZAQLPR-JDGZKHTESA-N. The full InChI is InChI=1S/C24H31NO2/c1-14(15-3-2-4-15)19-9-10-24-13-18(26)7-8-21(24)20(19)11-16-5-6-17(23(25)27)12-22(16)24/h5-6,12,14-15,19-21H,2-4,7-11,13H2,1H3,(H2,25,27)/t14-,19?,20+,21+,24+/m1/s1.
What are the key properties of (1S,9S,10S)-17-[(1R)-1-cyclobutylethyl]-13-oxotetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
(1S,9S,10S)-17-[(1R)-1-cyclobutylethyl]-13-oxotetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide has a molecular weight of 365.52 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10S)-17-[(1R)-1-cyclobutylethyl]-13-oxotetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 134185104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).