(7S)-14-methyl-15-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one

C162H180N36O12 — CID 159969813

IUPAC(7S)-14-methyl-15-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
SMILESCc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)C(=O)N1CCC[C@H]1C=N3
InChIInChI=1S/6C27H30N6O2/c6*1-19-14-20-16-24-23(26(34)33-7-2-4-22(33)18-30-24)15-21(20)17-25(19)35-13-12-31-8-10-32(11-9-31)27-28-5-3-6-29-27/h6*3,5-6,14-18,22H,2,4,7-13H2,1H3/t6*22-/m000000/s1
InChIKeyOEKBMEDIQGKMEV-PJDOTRBXSA-N
MW2823.46 g/mol
LogP20.76
Rot. Bonds30

About (7S)-14-methyl-15-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one

(7S)-14-methyl-15-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one (PubChem CID 159969813) has the molecular formula C162H180N36O12 and a molecular weight of 2823.46 g/mol. Its IUPAC name is (7S)-14-methyl-15-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one.

Molecular Properties

Compound Name(7S)-14-methyl-15-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
PubChem CID159969813
Molecular FormulaC162H180N36O12
Molecular Weight2823.46 g/mol
Exact Mass2821.46
IUPAC Name(7S)-14-methyl-15-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
SMILESCc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)C(=O)N1CCC[C@H]1C=N3
InChIInChI=1S/6C27H30N6O2/c6*1-19-14-20-16-24-23(26(34)33-7-2-4-22(33)18-30-24)15-21(20)17-25(19)35-13-12-31-8-10-32(11-9-31)27-28-5-3-6-29-27/h6*3,5-6,14-18,22H,2,4,7-13H2,1H3/t6*22-/m000000/s1
InChIKeyOEKBMEDIQGKMEV-PJDOTRBXSA-N
XLogP20.76
TPSA444.96 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds30
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002823.46
LogP ≤ 520.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

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Related Compounds

1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-6-(2-propan-2-ylpyrimidin-5-yl)indazol-3-one;1-[[2-(difluoromethoxy)-5-morpholin-4-ylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[1-[(4-ethyl-3-pyridinyl)methyl]-4-(trifluoromethyl)pyrrol-3-yl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1-[[1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]indazol-3-one
CID 157304080
(7-Ethoxyquinolin-8-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(2-fluoro-6-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(2-methoxy-6-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 161805983
(7S)-15-methyl-14-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 90242932
(7S)-14-methyl-15-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 90242943
(7S)-14-methyl-15-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 90242944
3-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)-6-[9-(5-phenylpyrido[3,2-b]indol-8-yl)dibenzofuran-2-yl]carbazol-3-yl]-8-[8-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrido[4,3-b]indol-8-yl]dibenzofuran-1-yl]-5-phenylpyrido[3,2-b]indole
CID 155077383
CID 157105966
CID 157105966
Bis(1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium);1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;2-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrimidin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyrimidin-1-ium
CID 157112622
2-[3,5-Bis(naphtho[2,1-b][1]benzofuran-10-yl)phenyl]-4-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine;2-[3,5-di(dibenzofuran-3-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine;2-[3,5-di(dibenzofuran-3-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;methane
CID 157123347
1-(3-Cyclohexyloxyphenyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone;1-(4-cyclohexyloxyphenyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[3-(4-methylpiperazin-1-yl)phenyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[3-(1-methylpiperidin-4-yl)oxyphenyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-phenylmethoxyphenyl)ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(3-piperidin-1-ylphenyl)ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-propan-2-yloxyphenyl)ethanone
CID 157140300
CID 157143433
CID 157143433
1-[[2-(difluoromethoxy)phenyl]methyl]-2-(difluoromethyl)-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]indazol-3-one;2-[4-(1-fluoroethoxy)-3-[[6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]acetonitrile;6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[1-(3-methylphenyl)propyl]indazol-3-one;6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[1-(6-methyl-2-pyridinyl)ethyl]indazol-3-one
CID 157157115

Frequently Asked Questions

What is the IUPAC name of (7S)-14-methyl-15-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one?
The IUPAC name of (7S)-14-methyl-15-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one (CID 159969813) is (7S)-14-methyl-15-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one.
What is the SMILES notation for (7S)-14-methyl-15-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one?
The canonical SMILES for (7S)-14-methyl-15-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one is Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)C(=O)N1CCC[C@H]1C=N3.
What is the InChIKey of (7S)-14-methyl-15-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one?
The InChIKey is OEKBMEDIQGKMEV-PJDOTRBXSA-N. The full InChI is InChI=1S/6C27H30N6O2/c6*1-19-14-20-16-24-23(26(34)33-7-2-4-22(33)18-30-24)15-21(20)17-25(19)35-13-12-31-8-10-32(11-9-31)27-28-5-3-6-29-27/h6*3,5-6,14-18,22H,2,4,7-13H2,1H3/t6*22-/m000000/s1.
What are the key properties of (7S)-14-methyl-15-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one?
(7S)-14-methyl-15-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one has a molecular weight of 2823.46 g/mol, XLogP of 20.76, 30 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-14-methyl-15-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one is sourced from PubChem (CID 159969813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).