12-ethyl-6-[(12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-yl)methyl]-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene

C38H46N4 — CID 75220816

IUPAC12-ethyl-6-[(12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-yl)methyl]-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
SMILESC=C1C2CC3N(CCC34c3cccc(CC5C6=Nc7ccccc7C67CCN6CC(CC)C5CC67)c3NC14)CC2CC
InChIInChI=1S/C38H46N4/c1-4-23-20-41-16-14-38-30-11-8-9-25(34(30)40-35(38)22(3)26(23)18-32(38)41)17-28-27-19-33-37(13-15-42(33)21-24(27)5-2)29-10-6-7-12-31(29)39-36(28)37/h6-12,23-24,26-28,32-33,35,40H,3-5,13-21H2,1-2H3
InChIKeyZOKATMGICWFWCT-UHFFFAOYSA-N
MW558.81 g/mol
LogP6.73
Rot. Bonds4

About 12-ethyl-6-[(12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-yl)methyl]-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene

12-ethyl-6-[(12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-yl)methyl]-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene (PubChem CID 75220816) has the molecular formula C38H46N4 and a molecular weight of 558.81 g/mol. Its IUPAC name is 12-ethyl-6-[(12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-yl)methyl]-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene.

Molecular Properties

Compound Name12-ethyl-6-[(12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-yl)methyl]-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
PubChem CID75220816
Molecular FormulaC38H46N4
Molecular Weight558.81 g/mol
Exact Mass558.37
IUPAC Name12-ethyl-6-[(12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-yl)methyl]-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
SMILESC=C1C2CC3N(CCC34c3cccc(CC5C6=Nc7ccccc7C67CCN6CC(CC)C5CC67)c3NC14)CC2CC
InChIInChI=1S/C38H46N4/c1-4-23-20-41-16-14-38-30-11-8-9-25(34(30)40-35(38)22(3)26(23)18-32(38)41)17-28-27-19-33-37(13-15-42(33)21-24(27)5-2)29-10-6-7-12-31(29)39-36(28)37/h6-12,23-24,26-28,32-33,35,40H,3-5,13-21H2,1-2H3
InChIKeyZOKATMGICWFWCT-UHFFFAOYSA-N
XLogP6.73
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.81
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-ethyl-6-[(12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-yl)methyl]-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene with MolForge

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Related Compounds

(1S,9S,11S,17S)-12-ethyl-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 22213551
(1R,11S,12S,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene
CID 11065390
[(1R,9S,10R,11R,12R,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol
CID 162843040
(1S,9R,10S,11S,12S,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 11870894
(1R,7S,15R,21S,22R,25S,27S,28S,33S,36S)-28,36-diethyl-26-methylidene-8,18,24,30-tetrazaundecacyclo[25.5.2.218,21.12,24.01,25.07,15.07,22.09,14.015,19.030,33.06,35]heptatriaconta-2(35),3,5,9,11,13-hexaene
CID 46830249
12,14'-diethylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10,10'-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,12(21)-tetraene]
CID 75220741
1-[(1R,9S,10S,11S,12R,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
CID 6572761
1-[(1R,11R,17R)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
CID 135639111
(1S,9S,11R,12R,17S)-12-(1-hydroxyethyl)-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-ol
CID 22213628
methyl 2-[(3R,6'S,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-hydroxypropanoate
CID 118894193
methyl (1R,17S)-4-bromo-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
CID 170342575
(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-ol
CID 159409764

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-6-[(12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-yl)methyl]-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene?
The IUPAC name of 12-ethyl-6-[(12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-yl)methyl]-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene (CID 75220816) is 12-ethyl-6-[(12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-yl)methyl]-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene.
What is the SMILES notation for 12-ethyl-6-[(12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-yl)methyl]-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene?
The canonical SMILES for 12-ethyl-6-[(12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-yl)methyl]-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene is C=C1C2CC3N(CCC34c3cccc(CC5C6=Nc7ccccc7C67CCN6CC(CC)C5CC67)c3NC14)CC2CC.
What is the InChIKey of 12-ethyl-6-[(12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-yl)methyl]-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene?
The InChIKey is ZOKATMGICWFWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4/c1-4-23-20-41-16-14-38-30-11-8-9-25(34(30)40-35(38)22(3)26(23)18-32(38)41)17-28-27-19-33-37(13-15-42(33)21-24(27)5-2)29-10-6-7-12-31(29)39-36(28)37/h6-12,23-24,26-28,32-33,35,40H,3-5,13-21H2,1-2H3.
What are the key properties of 12-ethyl-6-[(12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-yl)methyl]-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene?
12-ethyl-6-[(12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-yl)methyl]-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene has a molecular weight of 558.81 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-6-[(12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-yl)methyl]-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene is sourced from PubChem (CID 75220816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).