31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2(21),3,5,7,9,11,13,15,17,19,23,25,27-tridecaen-29-one

C30H22N4O — CID 91331119

IUPAC31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2(21),3,5,7,9,11,13,15,17,19,23,25,27-tridecaen-29-one
SMILESO=C1CC2c3ccccc3C1c1c2c2[nH]c1=Cc1ccc([nH]1)C=c1ccc([nH]1)=Cc1ccc([nH]1)C=2
InChIInChI=1S/C30H22N4O/c35-27-15-24-22-3-1-2-4-23(22)29(27)30-26-14-21-10-8-19(33-21)12-17-6-5-16(31-17)11-18-7-9-20(32-18)13-25(34-26)28(24)30/h1-14,24,29,31-34H,15H2
InChIKeyFQKKHEQFZUOJMJ-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.18
Rot. Bonds

About 31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2(21),3,5,7,9,11,13,15,17,19,23,25,27-tridecaen-29-one

31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2(21),3,5,7,9,11,13,15,17,19,23,25,27-tridecaen-29-one (PubChem CID 91331119) has the molecular formula C30H22N4O and a molecular weight of 454.53 g/mol. Its IUPAC name is 31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2(21),3,5,7,9,11,13,15,17,19,23,25,27-tridecaen-29-one.

Molecular Properties

Compound Name31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2(21),3,5,7,9,11,13,15,17,19,23,25,27-tridecaen-29-one
PubChem CID91331119
Molecular FormulaC30H22N4O
Molecular Weight454.53 g/mol
Exact Mass454.18
IUPAC Name31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2(21),3,5,7,9,11,13,15,17,19,23,25,27-tridecaen-29-one
SMILESO=C1CC2c3ccccc3C1c1c2c2[nH]c1=Cc1ccc([nH]1)C=c1ccc([nH]1)=Cc1ccc([nH]1)C=2
InChIInChI=1S/C30H22N4O/c35-27-15-24-22-3-1-2-4-23(22)29(27)30-26-14-21-10-8-19(33-21)12-17-6-5-16(31-17)11-18-7-9-20(32-18)13-25(34-26)28(24)30/h1-14,24,29,31-34H,15H2
InChIKeyFQKKHEQFZUOJMJ-UHFFFAOYSA-N
XLogP2.18
TPSA80.23 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Analyze 31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2(21),3,5,7,9,11,13,15,17,19,23,25,27-tridecaen-29-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,8R)-16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-4-diazonium
CID 10450171
(15R)-31,32,33,36-tetrazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3,5,7,9,11(16),12(35),17,19,21,23,26(30)-dodecaene-13,27-dione
CID 90966715
tricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-one
CID 575764
(1S,8S)-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dione
CID 98163918
1,8,11,28,32,33,34,36-octazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-2,4,6,9,12,14,16,18,20,22,24,26,29-tridecaene
CID 10299153
1-nitroso-2,6-diphenylpiperidin-4-one
CID 14663661
(1R,8R,10S,13R)-tetracyclo[6.6.1.110,13.02,7]hexadeca-2,4,6-triene-9,14-dione
CID 98557806
(1S)-1-bromo-2,3-dihydro-1H-inden-2-amine
CID 142687946
nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),4(13),6,8,10,17,19,21,23,25,27,29,31,33-tetradecaene-3,14-dione
CID 139088210
1H-inden-1-amine
CID 14298803
2-(2-hydroxyphenyl)cyclobutan-1-one
CID 14245733
(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-10-one
CID 124539739

Frequently Asked Questions

What is the IUPAC name of 31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2(21),3,5,7,9,11,13,15,17,19,23,25,27-tridecaen-29-one?
The IUPAC name of 31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2(21),3,5,7,9,11,13,15,17,19,23,25,27-tridecaen-29-one (CID 91331119) is 31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2(21),3,5,7,9,11,13,15,17,19,23,25,27-tridecaen-29-one.
What is the SMILES notation for 31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2(21),3,5,7,9,11,13,15,17,19,23,25,27-tridecaen-29-one?
The canonical SMILES for 31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2(21),3,5,7,9,11,13,15,17,19,23,25,27-tridecaen-29-one is O=C1CC2c3ccccc3C1c1c2c2[nH]c1=Cc1ccc([nH]1)C=c1ccc([nH]1)=Cc1ccc([nH]1)C=2.
What is the InChIKey of 31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2(21),3,5,7,9,11,13,15,17,19,23,25,27-tridecaen-29-one?
The InChIKey is FQKKHEQFZUOJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O/c35-27-15-24-22-3-1-2-4-23(22)29(27)30-26-14-21-10-8-19(33-21)12-17-6-5-16(31-17)11-18-7-9-20(32-18)13-25(34-26)28(24)30/h1-14,24,29,31-34H,15H2.
What are the key properties of 31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2(21),3,5,7,9,11,13,15,17,19,23,25,27-tridecaen-29-one?
31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2(21),3,5,7,9,11,13,15,17,19,23,25,27-tridecaen-29-one has a molecular weight of 454.53 g/mol, XLogP of 2.18, 0 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2(21),3,5,7,9,11,13,15,17,19,23,25,27-tridecaen-29-one is sourced from PubChem (CID 91331119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).