12-[[4-[2-(dimethylamino)ethylamino]phenyl]methyl]-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one

C34H29N9O7 — CID 76787494

IUPAC12-[[4-[2-(dimethylamino)ethylamino]phenyl]methyl]-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one
SMILESCN(C)CCNc1ccc(CC2NC(=O)c3coc(n3)-c3coc(n3)-c3coc(n3)C=CCc3nc(co3)-c3nc(co3)-c3nc2co3)cc1
InChIInChI=1S/C34H29N9O7/c1-43(2)11-10-35-20-8-6-19(7-9-20)12-21-22-13-47-33(39-22)26-17-49-31(41-26)24-15-45-28(36-24)4-3-5-29-37-25(16-46-29)32-42-27(18-50-32)34-40-23(14-48-34)30(44)38-21/h3,5-9,13-18,21,35H,4,10-12H2,1-2H3,(H,38,44)
InChIKeyJYUZIRGOTQFZOX-UHFFFAOYSA-N
MW675.66 g/mol
LogP5.54
Rot. Bonds6

About 12-[[4-[2-(dimethylamino)ethylamino]phenyl]methyl]-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one

12-[[4-[2-(dimethylamino)ethylamino]phenyl]methyl]-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one (PubChem CID 76787494) has the molecular formula C34H29N9O7 and a molecular weight of 675.66 g/mol. Its IUPAC name is 12-[[4-[2-(dimethylamino)ethylamino]phenyl]methyl]-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one.

Molecular Properties

Compound Name12-[[4-[2-(dimethylamino)ethylamino]phenyl]methyl]-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one
PubChem CID76787494
Molecular FormulaC34H29N9O7
Molecular Weight675.66 g/mol
Exact Mass675.22
IUPAC Name12-[[4-[2-(dimethylamino)ethylamino]phenyl]methyl]-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one
SMILESCN(C)CCNc1ccc(CC2NC(=O)c3coc(n3)-c3coc(n3)-c3coc(n3)C=CCc3nc(co3)-c3nc(co3)-c3nc2co3)cc1
InChIInChI=1S/C34H29N9O7/c1-43(2)11-10-35-20-8-6-19(7-9-20)12-21-22-13-47-33(39-22)26-17-49-31(41-26)24-15-45-28(36-24)4-3-5-29-37-25(16-46-29)32-42-27(18-50-32)34-40-23(14-48-34)30(44)38-21/h3,5-9,13-18,21,35H,4,10-12H2,1-2H3,(H,38,44)
InChIKeyJYUZIRGOTQFZOX-UHFFFAOYSA-N
XLogP5.54
TPSA200.55 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.66
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 12-[[4-[2-(dimethylamino)ethylamino]phenyl]methyl]-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[[4-[2-(dimethylamino)ethylamino]phenyl]methyl]-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one?
The IUPAC name of 12-[[4-[2-(dimethylamino)ethylamino]phenyl]methyl]-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one (CID 76787494) is 12-[[4-[2-(dimethylamino)ethylamino]phenyl]methyl]-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one.
What is the SMILES notation for 12-[[4-[2-(dimethylamino)ethylamino]phenyl]methyl]-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one?
The canonical SMILES for 12-[[4-[2-(dimethylamino)ethylamino]phenyl]methyl]-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one is CN(C)CCNc1ccc(CC2NC(=O)c3coc(n3)-c3coc(n3)-c3coc(n3)C=CCc3nc(co3)-c3nc(co3)-c3nc2co3)cc1.
What is the InChIKey of 12-[[4-[2-(dimethylamino)ethylamino]phenyl]methyl]-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one?
The InChIKey is JYUZIRGOTQFZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N9O7/c1-43(2)11-10-35-20-8-6-19(7-9-20)12-21-22-13-47-33(39-22)26-17-49-31(41-26)24-15-45-28(36-24)4-3-5-29-37-25(16-46-29)32-42-27(18-50-32)34-40-23(14-48-34)30(44)38-21/h3,5-9,13-18,21,35H,4,10-12H2,1-2H3,(H,38,44).
What are the key properties of 12-[[4-[2-(dimethylamino)ethylamino]phenyl]methyl]-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one?
12-[[4-[2-(dimethylamino)ethylamino]phenyl]methyl]-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one has a molecular weight of 675.66 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[4-[2-(dimethylamino)ethylamino]phenyl]methyl]-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one is sourced from PubChem (CID 76787494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).