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

C216H270N36O18 — CID 161204077

IUPAC(7S)-14-methyl-15-[2-(4-methylpiperazin-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(C)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(C)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(C)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(C)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(C)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(C)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(C)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(C)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(C)CC1)C(=O)N1CCC[C@H]1C=N3
InChIInChI=1S/9C24H30N4O2/c9*1-17-12-18-14-22-21(24(29)28-5-3-4-20(28)16-25-22)13-19(18)15-23(17)30-11-10-27-8-6-26(2)7-9-27/h9*12-16,20H,3-11H2,1-2H3/t9*20-/m000000000/s1
InChIKeyUVJDJINPAXRFGE-GXRUROPDSA-N
MW3658.77 g/mol
LogP27.85
Rot. Bonds36

About (7S)-14-methyl-15-[2-(4-methylpiperazin-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-methylpiperazin-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 161204077) has the molecular formula C216H270N36O18 and a molecular weight of 3658.77 g/mol. Its IUPAC name is (7S)-14-methyl-15-[2-(4-methylpiperazin-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-methylpiperazin-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 CID161204077
Molecular FormulaC216H270N36O18
Molecular Weight3658.77 g/mol
Exact Mass3656.13
IUPAC Name(7S)-14-methyl-15-[2-(4-methylpiperazin-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(C)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(C)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(C)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(C)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(C)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(C)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(C)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(C)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(C)CC1)C(=O)N1CCC[C@H]1C=N3
InChIInChI=1S/9C24H30N4O2/c9*1-17-12-18-14-22-21(24(29)28-5-3-4-20(28)16-25-22)13-19(18)15-23(17)30-11-10-27-8-6-26(2)7-9-27/h9*12-16,20H,3-11H2,1-2H3/t9*20-/m000000000/s1
InChIKeyUVJDJINPAXRFGE-GXRUROPDSA-N
XLogP27.85
TPSA435.42 Ų
H-Bond Donors
H-Bond Acceptors45
Rotatable Bonds36
Heavy Atoms270
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003658.77
LogP ≤ 527.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1045

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Related Compounds

(7S)-15-methyl-14-[5-(4-methylpiperazin-1-yl)pentoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 159036589
(7S)-15-[2-(4-acetylpiperazin-1-yl)ethoxy]-14-methyl-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 158625471
(7S)-15-methyl-14-[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 159003333
(7S)-15-methyl-14-[4-[4-(4-methylphenyl)piperazin-1-yl]butoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one;(7S)-15-methyl-14-[10-[4-(4-methylphenyl)piperazin-1-yl]decoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one;(7S)-15-methyl-14-[2-[4-(4-methylphenyl)piperazin-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)-15-methyl-14-[7-[4-(4-methylphenyl)piperazin-1-yl]heptoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one;(7S)-15-methyl-14-[6-[4-(4-methylphenyl)piperazin-1-yl]hexoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one;(7S)-15-methyl-14-[9-[4-(4-methylphenyl)piperazin-1-yl]nonoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one;(7S)-15-methyl-14-[8-[4-(4-methylphenyl)piperazin-1-yl]octoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one;(7S)-15-methyl-14-[5-[4-(4-methylphenyl)piperazin-1-yl]pentoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one;(7S)-15-methyl-14-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 161426947
(7S)-15-methyl-14-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 161426948
(7S)-15-methyl-14-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 160606554
(7S)-15-methyl-14-[8-(4-pyrimidin-2-ylpiperazin-1-yl)octoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 160606556
(7S)-15-methyl-14-[6-(4-pyridin-2-ylpiperazin-1-yl)hexoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 159509087
(6aS)-3-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 58651124
(6aS)-3-[3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethene
CID 159435528
(6aS)-3-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 71104887
(6aS)-3-[4-[3-iodo-4-(4-methylphenoxy)phenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 90345599

Frequently Asked Questions

What is the IUPAC name of (7S)-14-methyl-15-[2-(4-methylpiperazin-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-methylpiperazin-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 161204077) is (7S)-14-methyl-15-[2-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-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(C)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(C)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(C)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(C)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(C)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(C)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(C)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(C)CC1)C(=O)N1CCC[C@H]1C=N3.Cc1cc2cc3c(cc2cc1OCCN1CCN(C)CC1)C(=O)N1CCC[C@H]1C=N3.
What is the InChIKey of (7S)-14-methyl-15-[2-(4-methylpiperazin-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 UVJDJINPAXRFGE-GXRUROPDSA-N. The full InChI is InChI=1S/9C24H30N4O2/c9*1-17-12-18-14-22-21(24(29)28-5-3-4-20(28)16-25-22)13-19(18)15-23(17)30-11-10-27-8-6-26(2)7-9-27/h9*12-16,20H,3-11H2,1-2H3/t9*20-/m000000000/s1.
What are the key properties of (7S)-14-methyl-15-[2-(4-methylpiperazin-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-methylpiperazin-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 3658.77 g/mol, XLogP of 27.85, 36 rotatable bonds, 0 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-14-methyl-15-[2-(4-methylpiperazin-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 161204077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).