(26E)-12-[[4-[(dimethylamino)methylamino]phenyl]methyl]-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,26,28(31)-tridecaen-10-one

C33H27N9O7 — CID 25176998

IUPAC(26E)-12-[[4-[(dimethylamino)methylamino]phenyl]methyl]-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,26,28(31)-tridecaen-10-one
SMILESCN(C)CNc1ccc(CC2NC(=O)c3coc(n3)-c3coc(n3)-c3coc(n3)/C=C/Cc3coc(n3)-c3coc(n3)-c3coc2n3)cc1
InChIInChI=1S/C33H27N9O7/c1-42(2)17-34-19-8-6-18(7-9-19)10-21-29-39-26(15-47-29)33-40-24(14-49-33)30-35-20(11-45-30)4-3-5-27-36-23(13-44-27)31-41-25(16-48-31)32-38-22(12-46-32)28(43)37-21/h3,5-9,11-16,21,34H,4,10,17H2,1-2H3,(H,37,43)/b5-3+
InChIKeyULRDRPUDMHGFPQ-HWKANZROSA-N
MW661.64 g/mol
LogP5.50
Rot. Bonds5

About (26E)-12-[[4-[(dimethylamino)methylamino]phenyl]methyl]-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,26,28(31)-tridecaen-10-one

(26E)-12-[[4-[(dimethylamino)methylamino]phenyl]methyl]-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,26,28(31)-tridecaen-10-one (PubChem CID 25176998) has the molecular formula C33H27N9O7 and a molecular weight of 661.64 g/mol. Its IUPAC name is (26E)-12-[[4-[(dimethylamino)methylamino]phenyl]methyl]-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,26,28(31)-tridecaen-10-one.

Molecular Properties

Compound Name(26E)-12-[[4-[(dimethylamino)methylamino]phenyl]methyl]-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,26,28(31)-tridecaen-10-one
PubChem CID25176998
Molecular FormulaC33H27N9O7
Molecular Weight661.64 g/mol
Exact Mass661.20
IUPAC Name(26E)-12-[[4-[(dimethylamino)methylamino]phenyl]methyl]-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,26,28(31)-tridecaen-10-one
SMILESCN(C)CNc1ccc(CC2NC(=O)c3coc(n3)-c3coc(n3)-c3coc(n3)/C=C/Cc3coc(n3)-c3coc(n3)-c3coc2n3)cc1
InChIInChI=1S/C33H27N9O7/c1-42(2)17-34-19-8-6-18(7-9-19)10-21-29-39-26(15-47-29)33-40-24(14-49-33)30-35-20(11-45-30)4-3-5-27-36-23(13-44-27)31-41-25(16-48-31)32-38-22(12-46-32)28(43)37-21/h3,5-9,11-16,21,34H,4,10,17H2,1-2H3,(H,37,43)/b5-3+
InChIKeyULRDRPUDMHGFPQ-HWKANZROSA-N
XLogP5.50
TPSA200.55 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.64
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (26E)-12-[[4-[(dimethylamino)methylamino]phenyl]methyl]-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,26,28(31)-tridecaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (26E)-12-[[4-[(dimethylamino)methylamino]phenyl]methyl]-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,26,28(31)-tridecaen-10-one?
The IUPAC name of (26E)-12-[[4-[(dimethylamino)methylamino]phenyl]methyl]-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,26,28(31)-tridecaen-10-one (CID 25176998) is (26E)-12-[[4-[(dimethylamino)methylamino]phenyl]methyl]-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,26,28(31)-tridecaen-10-one.
What is the SMILES notation for (26E)-12-[[4-[(dimethylamino)methylamino]phenyl]methyl]-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,26,28(31)-tridecaen-10-one?
The canonical SMILES for (26E)-12-[[4-[(dimethylamino)methylamino]phenyl]methyl]-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,26,28(31)-tridecaen-10-one is CN(C)CNc1ccc(CC2NC(=O)c3coc(n3)-c3coc(n3)-c3coc(n3)/C=C/Cc3coc(n3)-c3coc(n3)-c3coc2n3)cc1.
What is the InChIKey of (26E)-12-[[4-[(dimethylamino)methylamino]phenyl]methyl]-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,26,28(31)-tridecaen-10-one?
The InChIKey is ULRDRPUDMHGFPQ-HWKANZROSA-N. The full InChI is InChI=1S/C33H27N9O7/c1-42(2)17-34-19-8-6-18(7-9-19)10-21-29-39-26(15-47-29)33-40-24(14-49-33)30-35-20(11-45-30)4-3-5-27-36-23(13-44-27)31-41-25(16-48-31)32-38-22(12-46-32)28(43)37-21/h3,5-9,11-16,21,34H,4,10,17H2,1-2H3,(H,37,43)/b5-3+.
What are the key properties of (26E)-12-[[4-[(dimethylamino)methylamino]phenyl]methyl]-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,26,28(31)-tridecaen-10-one?
(26E)-12-[[4-[(dimethylamino)methylamino]phenyl]methyl]-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,26,28(31)-tridecaen-10-one has a molecular weight of 661.64 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (26E)-12-[[4-[(dimethylamino)methylamino]phenyl]methyl]-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,26,28(31)-tridecaen-10-one is sourced from PubChem (CID 25176998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).