11-ethenylimino-10,12-dimethyl-9-[(prop-2-enylideneamino)methyl]-1,8,10,13,16,19-hexazatricyclo[17.2.2.13,7]tetracosa-3(24),4,6-trien-17-one

C26H40N8O — CID 126496871

IUPAC11-ethenylimino-10,12-dimethyl-9-[(prop-2-enylideneamino)methyl]-1,8,10,13,16,19-hexazatricyclo[17.2.2.13,7]tetracosa-3(24),4,6-trien-17-one
SMILESC=C/C=N/CC1Nc2cccc(c2)CN2CCN(CC2)CC(=O)NCCNC(C)/C(=N/C=C)N1C
InChIInChI=1S/C26H40N8O/c1-5-10-27-18-24-31-23-9-7-8-22(17-23)19-33-13-15-34(16-14-33)20-25(35)30-12-11-29-21(3)26(28-6-2)32(24)4/h5-10,17,21,24,29,31H,1-2,11-16,18-20H2,3-4H3,(H,30,35)/b27-10+,28-26-
InChIKeyOIBWCLQZJYKUCQ-SHJYPFGKSA-N
MW480.66 g/mol
LogP1.38
Rot. Bonds4

About 11-ethenylimino-10,12-dimethyl-9-[(prop-2-enylideneamino)methyl]-1,8,10,13,16,19-hexazatricyclo[17.2.2.13,7]tetracosa-3(24),4,6-trien-17-one

11-ethenylimino-10,12-dimethyl-9-[(prop-2-enylideneamino)methyl]-1,8,10,13,16,19-hexazatricyclo[17.2.2.13,7]tetracosa-3(24),4,6-trien-17-one (PubChem CID 126496871) has the molecular formula C26H40N8O and a molecular weight of 480.66 g/mol. Its IUPAC name is 11-ethenylimino-10,12-dimethyl-9-[(prop-2-enylideneamino)methyl]-1,8,10,13,16,19-hexazatricyclo[17.2.2.13,7]tetracosa-3(24),4,6-trien-17-one.

Molecular Properties

Compound Name11-ethenylimino-10,12-dimethyl-9-[(prop-2-enylideneamino)methyl]-1,8,10,13,16,19-hexazatricyclo[17.2.2.13,7]tetracosa-3(24),4,6-trien-17-one
PubChem CID126496871
Molecular FormulaC26H40N8O
Molecular Weight480.66 g/mol
Exact Mass480.33
IUPAC Name11-ethenylimino-10,12-dimethyl-9-[(prop-2-enylideneamino)methyl]-1,8,10,13,16,19-hexazatricyclo[17.2.2.13,7]tetracosa-3(24),4,6-trien-17-one
SMILESC=C/C=N/CC1Nc2cccc(c2)CN2CCN(CC2)CC(=O)NCCNC(C)/C(=N/C=C)N1C
InChIInChI=1S/C26H40N8O/c1-5-10-27-18-24-31-23-9-7-8-22(17-23)19-33-13-15-34(16-14-33)20-25(35)30-12-11-29-21(3)26(28-6-2)32(24)4/h5-10,17,21,24,29,31H,1-2,11-16,18-20H2,3-4H3,(H,30,35)/b27-10+,28-26-
InChIKeyOIBWCLQZJYKUCQ-SHJYPFGKSA-N
XLogP1.38
TPSA87.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 118429776
21-ethyl-1,8,10,12,14,21,24,27-octazapentacyclo[25.2.2.13,7.19,13.115,19]tetratriaconta-3(34),4,6,9(33),10,12,15,17,19(32)-nonaen-25-one
CID 59375827
1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene-10,25,28,37-tetrone
CID 10769955
31-methyl-26-thia-1,8,16,23,31,35-hexazapentacyclo[21.5.5.13,7.110,14.117,21]hexatriaconta-3(36),4,6,10(35),11,13,17,19,21(34)-nonaene-9,15-dione
CID 102346475
23-methylsulfonyl-5,7,14,17,20,23,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one
CID 118427949
1,8,10,12,17,22,25,31-octazapentacyclo[23.2.2.13,7.19,13.114,18]dotriaconta-3(32),4,6,9,11,13(31),14(30),15,17-nonaen-23-one
CID 15952538
(12E)-9-amino-25-(hydroxymethyl)-12,15-dimethyl-1,8,10,14,16,20,23-heptazatricyclo[21.2.2.13,7]octacosa-3(28),4,6,9,12,15-hexaen-21-one;ethane
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12-tert-butyl-26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.13,7.110,14.117,21]dotetraconta-3(42),4,6,10(41),11,13,17,19,21(40)-nonaene-9,15-dione
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(3-methoxyphenyl)methyl 3-oxopiperazine-1-carboxylate
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1,8,11,14,22,25,30,36-octazapentacyclo[20.5.5.58,14.23,6.116,20]tetraconta-3(40),4,6(39),16,18,20(33)-hexaene
CID 10840372
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Frequently Asked Questions

What is the IUPAC name of 11-ethenylimino-10,12-dimethyl-9-[(prop-2-enylideneamino)methyl]-1,8,10,13,16,19-hexazatricyclo[17.2.2.13,7]tetracosa-3(24),4,6-trien-17-one?
The IUPAC name of 11-ethenylimino-10,12-dimethyl-9-[(prop-2-enylideneamino)methyl]-1,8,10,13,16,19-hexazatricyclo[17.2.2.13,7]tetracosa-3(24),4,6-trien-17-one (CID 126496871) is 11-ethenylimino-10,12-dimethyl-9-[(prop-2-enylideneamino)methyl]-1,8,10,13,16,19-hexazatricyclo[17.2.2.13,7]tetracosa-3(24),4,6-trien-17-one.
What is the SMILES notation for 11-ethenylimino-10,12-dimethyl-9-[(prop-2-enylideneamino)methyl]-1,8,10,13,16,19-hexazatricyclo[17.2.2.13,7]tetracosa-3(24),4,6-trien-17-one?
The canonical SMILES for 11-ethenylimino-10,12-dimethyl-9-[(prop-2-enylideneamino)methyl]-1,8,10,13,16,19-hexazatricyclo[17.2.2.13,7]tetracosa-3(24),4,6-trien-17-one is C=C/C=N/CC1Nc2cccc(c2)CN2CCN(CC2)CC(=O)NCCNC(C)/C(=N/C=C)N1C.
What is the InChIKey of 11-ethenylimino-10,12-dimethyl-9-[(prop-2-enylideneamino)methyl]-1,8,10,13,16,19-hexazatricyclo[17.2.2.13,7]tetracosa-3(24),4,6-trien-17-one?
The InChIKey is OIBWCLQZJYKUCQ-SHJYPFGKSA-N. The full InChI is InChI=1S/C26H40N8O/c1-5-10-27-18-24-31-23-9-7-8-22(17-23)19-33-13-15-34(16-14-33)20-25(35)30-12-11-29-21(3)26(28-6-2)32(24)4/h5-10,17,21,24,29,31H,1-2,11-16,18-20H2,3-4H3,(H,30,35)/b27-10+,28-26-.
What are the key properties of 11-ethenylimino-10,12-dimethyl-9-[(prop-2-enylideneamino)methyl]-1,8,10,13,16,19-hexazatricyclo[17.2.2.13,7]tetracosa-3(24),4,6-trien-17-one?
11-ethenylimino-10,12-dimethyl-9-[(prop-2-enylideneamino)methyl]-1,8,10,13,16,19-hexazatricyclo[17.2.2.13,7]tetracosa-3(24),4,6-trien-17-one has a molecular weight of 480.66 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethenylimino-10,12-dimethyl-9-[(prop-2-enylideneamino)methyl]-1,8,10,13,16,19-hexazatricyclo[17.2.2.13,7]tetracosa-3(24),4,6-trien-17-one is sourced from PubChem (CID 126496871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).