3,15-diazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione;3,15,22-triazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione

C39H43N5O4 — CID 160838422

IUPAC3,15-diazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione;3,15,22-triazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione
SMILESO=C1CCCCc2cccc(c2)C(=O)NCc2ccc(cc2)CN1.O=C1CCCCc2cccc(n2)C(=O)NCc2ccc(cc2)CN1
InChIInChI=1S/C20H22N2O2.C19H21N3O2/c23-19-7-2-1-4-15-5-3-6-18(12-15)20(24)22-14-17-10-8-16(9-11-17)13-21-19;23-18-7-2-1-4-16-5-3-6-17(22-16)19(24)21-13-15-10-8-14(9-11-15)12-20-18/h3,5-6,8-12H,1-2,4,7,13-14H2,(H,21,23)(H,22,24);3,5-6,8-11H,1-2,4,7,12-13H2,(H,20,23)(H,21,24)
InChIKeySHRXVMZCGFGTPN-UHFFFAOYSA-N
MW645.80 g/mol
LogP5.31
Rot. Bonds

About 3,15-diazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione;3,15,22-triazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione

3,15-diazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione;3,15,22-triazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione (PubChem CID 160838422) has the molecular formula C39H43N5O4 and a molecular weight of 645.80 g/mol. Its IUPAC name is 3,15-diazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione;3,15,22-triazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione.

Molecular Properties

Compound Name3,15-diazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione;3,15,22-triazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione
PubChem CID160838422
Molecular FormulaC39H43N5O4
Molecular Weight645.80 g/mol
Exact Mass645.33
IUPAC Name3,15-diazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione;3,15,22-triazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione
SMILESO=C1CCCCc2cccc(c2)C(=O)NCc2ccc(cc2)CN1.O=C1CCCCc2cccc(n2)C(=O)NCc2ccc(cc2)CN1
InChIInChI=1S/C20H22N2O2.C19H21N3O2/c23-19-7-2-1-4-15-5-3-6-18(12-15)20(24)22-14-17-10-8-16(9-11-17)13-21-19;23-18-7-2-1-4-16-5-3-6-17(22-16)19(24)21-13-15-10-8-14(9-11-15)12-20-18/h3,5-6,8-12H,1-2,4,7,13-14H2,(H,21,23)(H,22,24);3,5-6,8-11H,1-2,4,7,12-13H2,(H,20,23)(H,21,24)
InChIKeySHRXVMZCGFGTPN-UHFFFAOYSA-N
XLogP5.31
TPSA129.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.80
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3,15-diazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione;3,15,22-triazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione 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

3,7,11,18,26,33-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone
CID 160779213
3,11,18,26,33,34-hexazatetracyclo[26.2.2.15,9.120,24]tetratriaconta-1(31),5,7,9(34),20(33),21,23,28(32),29-nonaene-4,10,19,25-tetrone
CID 58272049
(5E,7E,20E,22E)-5,8,20,23-tetramethyl-3,10,18,25,31,32-hexazatricyclo[25.3.1.112,16]dotriaconta-1(31),5,7,12(32),13,15,20,22,27,29-decaene-2,11,17,26-tetrone
CID 172506847
3,11,22,30,45-pentazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone
CID 89016813
2,10,16,24-tetrazapentacyclo[24.2.2.211,14.14,8.118,22]tetratriaconta-1(29),4(34),5,7,11,13,18,20,22(31),26(30),27,32-dodecaene-3,9,17,23-tetrone
CID 100920807
3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone
CID 58271989
3,11-dioxa-18,26-diazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-19,25-dione
CID 132513783
3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone
CID 58272061
27,28,29,30-tetrazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene
CID 21365713
3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one
CID 175861405
7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone
CID 15784550
tricyclo[15.3.1.12,6]docosa-1(20),2(22),3,5,17(21),18-hexaene-7,12-dione
CID 141218778

Frequently Asked Questions

What is the IUPAC name of 3,15-diazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione;3,15,22-triazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione?
The IUPAC name of 3,15-diazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione;3,15,22-triazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione (CID 160838422) is 3,15-diazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione;3,15,22-triazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione.
What is the SMILES notation for 3,15-diazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione;3,15,22-triazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione?
The canonical SMILES for 3,15-diazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione;3,15,22-triazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione is O=C1CCCCc2cccc(c2)C(=O)NCc2ccc(cc2)CN1.O=C1CCCCc2cccc(n2)C(=O)NCc2ccc(cc2)CN1.
What is the InChIKey of 3,15-diazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione;3,15,22-triazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione?
The InChIKey is SHRXVMZCGFGTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2.C19H21N3O2/c23-19-7-2-1-4-15-5-3-6-18(12-15)20(24)22-14-17-10-8-16(9-11-17)13-21-19;23-18-7-2-1-4-16-5-3-6-17(22-16)19(24)21-13-15-10-8-14(9-11-15)12-20-18/h3,5-6,8-12H,1-2,4,7,13-14H2,(H,21,23)(H,22,24);3,5-6,8-11H,1-2,4,7,12-13H2,(H,20,23)(H,21,24).
What are the key properties of 3,15-diazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione;3,15,22-triazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione?
3,15-diazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione;3,15,22-triazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione has a molecular weight of 645.80 g/mol, XLogP of 5.31, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,15-diazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione;3,15,22-triazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione is sourced from PubChem (CID 160838422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).