15-ethyl-5-(12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-10-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene

C38H48N4 — CID 163192346

IUPAC15-ethyl-5-(12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-10-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene
SMILESCCC12CCCN3CCc4c(n(c5ccc(C6CC7(CC)CCCN8CCC9(c%10ccccc%10NC69)C87)cc45)CC1)C32
InChIInChI=1S/C38H48N4/c1-3-36-14-7-18-40-20-13-26-27-23-25(11-12-31(27)42(22-16-36)32(26)34(36)40)28-24-37(4-2)15-8-19-41-21-17-38(35(37)41)29-9-5-6-10-30(29)39-33(28)38/h5-6,9-12,23,28,33-35,39H,3-4,7-8,13-22,24H2,1-2H3
InChIKeyYZEVLXSBHJDTCY-UHFFFAOYSA-N
MW560.83 g/mol
LogP7.62
Rot. Bonds3

About 15-ethyl-5-(12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-10-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene

15-ethyl-5-(12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-10-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene (PubChem CID 163192346) has the molecular formula C38H48N4 and a molecular weight of 560.83 g/mol. Its IUPAC name is 15-ethyl-5-(12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-10-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene.

Molecular Properties

Compound Name15-ethyl-5-(12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-10-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene
PubChem CID163192346
Molecular FormulaC38H48N4
Molecular Weight560.83 g/mol
Exact Mass560.39
IUPAC Name15-ethyl-5-(12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-10-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene
SMILESCCC12CCCN3CCc4c(n(c5ccc(C6CC7(CC)CCCN8CCC9(c%10ccccc%10NC69)C87)cc45)CC1)C32
InChIInChI=1S/C38H48N4/c1-3-36-14-7-18-40-20-13-26-27-23-25(11-12-31(27)42(22-16-36)32(26)34(36)40)28-24-37(4-2)15-8-19-41-21-17-38(35(37)41)29-9-5-6-10-30(29)39-33(28)38/h5-6,9-12,23,28,33-35,39H,3-4,7-8,13-22,24H2,1-2H3
InChIKeyYZEVLXSBHJDTCY-UHFFFAOYSA-N
XLogP7.62
TPSA23.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.83
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 15-ethyl-5-(12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-10-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene 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

Ochrolifuanine A
CID 215338
Ochrolifuanine E
CID 44559859
(2S,3R,12bS)-3-ethyl-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,7a,12,12a,12b-decahydroindolo[2,3-a]quinolizine
CID 44559929
Dihydrousambarensine
CID 136099744
Usambarine
CID 442121
Tetrindole
CID 160019
(S)-tetrindole
CID 1388675
2-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride
CID 135929391
CID 162644770
CID 162644770
Strychnofuranine
CID 44559872
Nitrarine
CID 398797
4,14,20-Triazahexacyclo[13.6.2.02,14.03,11.05,10.016,21]tricosa-3(11),5,7,9-tetraene
CID 3672427

Frequently Asked Questions

What is the IUPAC name of 15-ethyl-5-(12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-10-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene?
The IUPAC name of 15-ethyl-5-(12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-10-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene (CID 163192346) is 15-ethyl-5-(12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-10-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene.
What is the SMILES notation for 15-ethyl-5-(12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-10-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene?
The canonical SMILES for 15-ethyl-5-(12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-10-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene is CCC12CCCN3CCc4c(n(c5ccc(C6CC7(CC)CCCN8CCC9(c%10ccccc%10NC69)C87)cc45)CC1)C32.
What is the InChIKey of 15-ethyl-5-(12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-10-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene?
The InChIKey is YZEVLXSBHJDTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4/c1-3-36-14-7-18-40-20-13-26-27-23-25(11-12-31(27)42(22-16-36)32(26)34(36)40)28-24-37(4-2)15-8-19-41-21-17-38(35(37)41)29-9-5-6-10-30(29)39-33(28)38/h5-6,9-12,23,28,33-35,39H,3-4,7-8,13-22,24H2,1-2H3.
What are the key properties of 15-ethyl-5-(12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-10-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene?
15-ethyl-5-(12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-10-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene has a molecular weight of 560.83 g/mol, XLogP of 7.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-ethyl-5-(12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-10-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene is sourced from PubChem (CID 163192346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).