9-butyl-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one

C25H38N4O — CID 123537228

IUPAC9-butyl-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one
SMILESCCCCC1CC2C3CC=C(n4ccnn4)C3(C)CCC2C2(C)CCC(=O)NCC12
InChIInChI=1S/C25H38N4O/c1-4-5-6-17-15-18-19-7-8-22(29-14-13-27-28-29)25(19,3)11-9-20(18)24(2)12-10-23(30)26-16-21(17)24/h8,13-14,17-21H,4-7,9-12,15-16H2,1-3H3,(H,26,30)
InChIKeyVFNMKSCUAJXIEB-UHFFFAOYSA-N
MW410.61 g/mol
LogP4.91
Rot. Bonds4

About 9-butyl-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one

9-butyl-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one (PubChem CID 123537228) has the molecular formula C25H38N4O and a molecular weight of 410.61 g/mol. Its IUPAC name is 9-butyl-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one.

Molecular Properties

Compound Name9-butyl-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one
PubChem CID123537228
Molecular FormulaC25H38N4O
Molecular Weight410.61 g/mol
Exact Mass410.30
IUPAC Name9-butyl-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one
SMILESCCCCC1CC2C3CC=C(n4ccnn4)C3(C)CCC2C2(C)CCC(=O)NCC12
InChIInChI=1S/C25H38N4O/c1-4-5-6-17-15-18-19-7-8-22(29-14-13-27-28-29)25(19,3)11-9-20(18)24(2)12-10-23(30)26-16-21(17)24/h8,13-14,17-21H,4-7,9-12,15-16H2,1-3H3,(H,26,30)
InChIKeyVFNMKSCUAJXIEB-UHFFFAOYSA-N
XLogP4.91
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-butyl-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one with MolForge

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Related Compounds

(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one
CID 53311753
(1S,2S,8S,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one
CID 162205340
(6S,9S)-17-butyl-6-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 145178001
(3aS,3bS,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-1-pyridin-4-yl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 68794181
17-ethyl-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 123815227
(17-imidazol-1-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl) acetate
CID 76533725
(3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-1-pentyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 67936901
(3aS,3bS,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-1-pyridin-3-yl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 46205920
3-ethoxy-10,13-dimethyl-6-(triazol-1-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 77405776
(3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-6-(triazol-1-yl)-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-2-ol;3-[(1S,2S,8S,11R,12S,16S)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-15-yl]-5-methoxypyridine;3-[(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-15-yl]-5-methoxypyridine;3-[(1S,2S,8S,11R,12S,16S)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-15-yl]pyridine;3-[(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-15-yl]pyridine
CID 160960261
[(3S,10R,13S)-10,13-dimethyl-17-pyrazol-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163662032
(3aS,3bS,9aR,9bS,11aS)-1-(5-chloro-3-pyridinyl)-9a,11a-dimethyl-6-propyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 46206594

Frequently Asked Questions

What is the IUPAC name of 9-butyl-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one?
The IUPAC name of 9-butyl-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one (CID 123537228) is 9-butyl-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one.
What is the SMILES notation for 9-butyl-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one?
The canonical SMILES for 9-butyl-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one is CCCCC1CC2C3CC=C(n4ccnn4)C3(C)CCC2C2(C)CCC(=O)NCC12.
What is the InChIKey of 9-butyl-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one?
The InChIKey is VFNMKSCUAJXIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O/c1-4-5-6-17-15-18-19-7-8-22(29-14-13-27-28-29)25(19,3)11-9-20(18)24(2)12-10-23(30)26-16-21(17)24/h8,13-14,17-21H,4-7,9-12,15-16H2,1-3H3,(H,26,30).
What are the key properties of 9-butyl-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one?
9-butyl-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one has a molecular weight of 410.61 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one is sourced from PubChem (CID 123537228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).