15-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one

C24H23N5O2 — CID 167049765

IUPAC15-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one
SMILESCc1c#ccc(C)c1N1Cc2cnc3nc2N(CCCCOc2cccc(c2)N3)C1=O
InChIInChI=1S/C24H23N5O2/c1-16-7-5-8-17(2)21(16)29-15-18-14-25-23-26-19-9-6-10-20(13-19)31-12-4-3-11-28(24(29)30)22(18)27-23/h6-7,9-10,13-14H,3-4,11-12,15H2,1-2H3,(H,25,26,27)
InChIKeyOTPJLBOKWZCJBH-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.56
Rot. Bonds1

About 15-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one

15-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one (PubChem CID 167049765) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 15-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one.

Molecular Properties

Compound Name15-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one
PubChem CID167049765
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name15-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one
SMILESCc1c#ccc(C)c1N1Cc2cnc3nc2N(CCCCOc2cccc(c2)N3)C1=O
InChIInChI=1S/C24H23N5O2/c1-16-7-5-8-17(2)21(16)29-15-18-14-25-23-26-19-9-6-10-20(13-19)31-12-4-3-11-28(24(29)30)22(18)27-23/h6-7,9-10,13-14H,3-4,11-12,15H2,1-2H3,(H,25,26,27)
InChIKeyOTPJLBOKWZCJBH-UHFFFAOYSA-N
XLogP4.56
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 15-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one
CID 118689489
(10Z)-15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one
CID 118689480
(10E)-15-(2-chloro-6-methylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(10Z)-15-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(10E)-15-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one
CID 159130546
(10Z)-15-(2-chloro-6-methylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(11Z)-16-(2-chloro-6-methylphenyl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one;(11E)-16-(2-chloro-6-methylphenyl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one;(10Z)-15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(11Z)-16-(2,6-dimethylphenyl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one;(11E)-16-(2,6-dimethylphenyl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one
CID 165075945
(10Z)-15-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(10E)-15-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one
CID 157164504
(11Z)-16-(2-chloro-6-methylphenyl)-10-[[3-chloro-2-[(11E)-15-oxo-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-16-yl]phenyl]methyl]-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one
CID 135300475
1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-7-[3,5-dimethyl-4-(2-morpholin-4-ylethoxy)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 166967649
(10Z)-15-(2-chloro-6-methylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(10E)-15-(2-chloro-6-methylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(2,6-dimethylphenyl) (10Z)-16-[2-(4-ethylpiperazin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate;(2,6-dimethylphenyl) (10E)-16-[2-(4-ethylpiperazin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate;(2,6-dimethylphenyl) (10E)-16-[2-(4-hydroxypiperazin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate;(2,6-dimethylphenyl) (10Z)-16-[2-(4-hydroxypiperidin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate;(2,6-dimethylphenyl) 16-(2-morpholin-4-ylethoxy)-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene-8-carboxylate;2-(2,6-dimethylphenyl)-1-[(10E)-8-oxa-13-azatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaen-13-yl]ethanone;15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one;(10Z)-N-(2,6-dimethylphenyl)-13-oxa-2,4,6,8-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-8-carboxamide
CID 165040825
19-methyl-13-oxa-3,5,7,16,19,22,27-heptazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaen-17-one
CID 59475868
(6-bromo-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-9-yl)methyl hydrogen sulfate
CID 59020325
17-oxa-1,5,7,9,11,23-hexazapentacyclo[21.2.2.13,6.112,16.010,29]nonacosa-3,6(29),7,9,12(28),13,15-heptaen-22-one
CID 59442367
tert-butyl 4-[5-[2-(dimethylamino)ethoxy]-15-oxo-8-oxa-2,14,20,21-tetrazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,16,18,21-heptaen-16-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate;methane
CID 177005311

Frequently Asked Questions

What is the IUPAC name of 15-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one?
The IUPAC name of 15-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one (CID 167049765) is 15-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one.
What is the SMILES notation for 15-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one?
The canonical SMILES for 15-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one is Cc1c#ccc(C)c1N1Cc2cnc3nc2N(CCCCOc2cccc(c2)N3)C1=O.
What is the InChIKey of 15-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one?
The InChIKey is OTPJLBOKWZCJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-16-7-5-8-17(2)21(16)29-15-18-14-25-23-26-19-9-6-10-20(13-19)31-12-4-3-11-28(24(29)30)22(18)27-23/h6-7,9-10,13-14H,3-4,11-12,15H2,1-2H3,(H,25,26,27).
What are the key properties of 15-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one?
15-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one has a molecular weight of 413.48 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one is sourced from PubChem (CID 167049765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).