(11R)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one

C60H72N18O9 — CID 165027139

IUPAC(11R)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one
SMILESCNc1cc2nc3c(cnn13)C(=O)N[C@H](C)C(C)OCc1ccc(OC)c(c1)N2.CNc1cc2nc3c(cnn13)C(=O)N[C@H](C)C(C)OCc1ccc(OC)c(c1)N2.CNc1cc2nc3c(cnn13)C(=O)N[C@H](C)C(C)OCc1ccc(OC)c(c1)N2
InChIInChI=1S/3C20H24N6O3/c3*1-11-12(2)29-10-13-5-6-16(28-4)15(7-13)24-17-8-18(21-3)26-19(25-17)14(9-22-26)20(27)23-11/h3*5-9,11-12,21H,10H2,1-4H3,(H,23,27)(H,24,25)/t3*11-,12?/m111/s1
InChIKeyMBMVVEDQWKQROE-AFUMOMSISA-N
MW1189.35 g/mol
LogP7.68
Rot. Bonds6

About (11R)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one

(11R)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one (PubChem CID 165027139) has the molecular formula C60H72N18O9 and a molecular weight of 1189.35 g/mol. Its IUPAC name is (11R)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one.

Molecular Properties

Compound Name(11R)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one
PubChem CID165027139
Molecular FormulaC60H72N18O9
Molecular Weight1189.35 g/mol
Exact Mass1188.57
IUPAC Name(11R)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one
SMILESCNc1cc2nc3c(cnn13)C(=O)N[C@H](C)C(C)OCc1ccc(OC)c(c1)N2.CNc1cc2nc3c(cnn13)C(=O)N[C@H](C)C(C)OCc1ccc(OC)c(c1)N2.CNc1cc2nc3c(cnn13)C(=O)N[C@H](C)C(C)OCc1ccc(OC)c(c1)N2
InChIInChI=1S/3C20H24N6O3/c3*1-11-12(2)29-10-13-5-6-16(28-4)15(7-13)24-17-8-18(21-3)26-19(25-17)14(9-22-26)20(27)23-11/h3*5-9,11-12,21H,10H2,1-4H3,(H,23,27)(H,24,25)/t3*11-,12?/m111/s1
InChIKeyMBMVVEDQWKQROE-AFUMOMSISA-N
XLogP7.68
TPSA305.43 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds6
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001189.35
LogP ≤ 57.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Analyze (11R)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one with MolForge

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Related Compounds

5-amino-4-[amino(methyl)amino]-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-13-one
CID 169191529
(13S,14R)-5,13,14-trimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one
CID 176808025
(11R)-4,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one
CID 165100417
(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20,22-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one
CID 155114608
(13R,18R)-7-methyl-25-(methylamino)-12-oxa-2,5,6,7,19,23,24,27-octazahexacyclo[19.5.2.13,10.04,8.013,18.024,28]nonacosa-1(27),3,5,8,10(29),21(28),22,25-octaen-20-one
CID 170230297
(13R,17R)-7-methyl-24-(methylamino)-12-oxa-2,5,6,7,18,22,23,26-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20(27),21,24-octaen-19-one
CID 169191108
(11R)-18-ethyl-11-methyl-4-(trifluoromethoxy)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one
CID 165076866
(15R)-7,15-dimethyl-22-(methylamino)-12-oxa-2,5,6,7,16,20,21,24-octazapentacyclo[16.5.2.13,10.04,8.021,25]hexacosa-1(24),3,5,8,10(26),18(25),19,22-octaen-17-one
CID 169191260
(11R)-5-bromo-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one;tris((11R)-5,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one);(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one
CID 165069196
4-amino-5-[amino(methyl)amino]-12-(hydroxymethyl)-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3,5,7(23),15(22),16,19-heptaen-14-one
CID 169191490
(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,14,16,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one
CID 177330892
12-amino-11-[amino(methyl)amino]-17-(methylamino)-7-oxa-3,14,18,19,22-pentazapentacyclo[13.5.2.13,6.19,13.018,21]tetracosa-1(21),9(23),10,12,15(22),16,19-heptaen-2-one
CID 169191167

Frequently Asked Questions

What is the IUPAC name of (11R)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one?
The IUPAC name of (11R)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one (CID 165027139) is (11R)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one.
What is the SMILES notation for (11R)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one?
The canonical SMILES for (11R)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one is CNc1cc2nc3c(cnn13)C(=O)N[C@H](C)C(C)OCc1ccc(OC)c(c1)N2.CNc1cc2nc3c(cnn13)C(=O)N[C@H](C)C(C)OCc1ccc(OC)c(c1)N2.CNc1cc2nc3c(cnn13)C(=O)N[C@H](C)C(C)OCc1ccc(OC)c(c1)N2.
What is the InChIKey of (11R)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one?
The InChIKey is MBMVVEDQWKQROE-AFUMOMSISA-N. The full InChI is InChI=1S/3C20H24N6O3/c3*1-11-12(2)29-10-13-5-6-16(28-4)15(7-13)24-17-8-18(21-3)26-19(25-17)14(9-22-26)20(27)23-11/h3*5-9,11-12,21H,10H2,1-4H3,(H,23,27)(H,24,25)/t3*11-,12?/m111/s1.
What are the key properties of (11R)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one?
(11R)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one has a molecular weight of 1189.35 g/mol, XLogP of 7.68, 6 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one is sourced from PubChem (CID 165027139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).