3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)pyrrole-2,5-dione

C26H22N4O2 — CID 20729412

IUPAC3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn3c4c(cccc24)NCCC3)=C1c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C26H22N4O2/c31-25-21(18-13-29-11-3-6-15-5-1-7-16(18)23(15)29)22(26(32)28-25)19-14-30-12-4-10-27-20-9-2-8-17(19)24(20)30/h1-2,5,7-9,13-14,27H,3-4,6,10-12H2,(H,28,31,32)
InChIKeyLBWDDADVFAKCPX-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.92
Rot. Bonds2

About 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)pyrrole-2,5-dione

3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)pyrrole-2,5-dione (PubChem CID 20729412) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)pyrrole-2,5-dione
PubChem CID20729412
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn3c4c(cccc24)NCCC3)=C1c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C26H22N4O2/c31-25-21(18-13-29-11-3-6-15-5-1-7-16(18)23(15)29)22(26(32)28-25)19-14-30-12-4-10-27-20-9-2-8-17(19)24(20)30/h1-2,5,7-9,13-14,27H,3-4,6,10-12H2,(H,28,31,32)
InChIKeyLBWDDADVFAKCPX-UHFFFAOYSA-N
XLogP3.92
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)pyrrole-2,5-dione with MolForge

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Related Compounds

3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrrole-2,5-dione
CID 89497240
3-(1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-4-(6-bromo-1H-indol-3-yl)pyrrole-2,5-dione
CID 22556855
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-thiophen-2-ylpyrrole-2,5-dione;1H-indole
CID 162035682
4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(4-methylphenyl)-1,2-dihydropyrrol-3-one
CID 58329537
4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-bromophenyl)-1,2-dihydropyrrol-3-one
CID 58329502
3-(1H-indol-3-yl)-4-(6-methoxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrrole-2,5-dione
CID 22556672
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1-methylindol-3-yl)furan-2,5-dione
CID 19696434
4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-cyclopentyl-1,2-dihydropyrazol-3-one
CID 67248406
3-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;(3R,4R)-3-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
CID 162241566
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-methylaniline
CID 116983734
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1-methylindol-3-yl)-1H-pyrrole-2,5-diol
CID 91506876
3-(1-piperidin-4-yltetrazol-5-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;hydrochloride
CID 67250176

Frequently Asked Questions

What is the IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)pyrrole-2,5-dione (CID 20729412) is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2cn3c4c(cccc24)NCCC3)=C1c1cn2c3c(cccc13)CCC2.
What is the InChIKey of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)pyrrole-2,5-dione?
The InChIKey is LBWDDADVFAKCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c31-25-21(18-13-29-11-3-6-15-5-1-7-16(18)23(15)29)22(26(32)28-25)19-14-30-12-4-10-27-20-9-2-8-17(19)24(20)30/h1-2,5,7-9,13-14,27H,3-4,6,10-12H2,(H,28,31,32).
What are the key properties of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)pyrrole-2,5-dione?
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)pyrrole-2,5-dione has a molecular weight of 422.49 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 20729412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).