9-(2-propoxyethoxy)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one;2-(2-propoxyethyl)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione

C38H36N4O6 — CID 158323097

IUPAC9-(2-propoxyethoxy)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one;2-(2-propoxyethyl)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione
SMILESCCCOCCOc1c2c(nc3ccccc13)C(=O)n1cccc1-2.CCCOCCn1c2c(c(=O)c3ccccc31)-c1cccn1C2=O
InChIInChI=1S/2C19H18N2O3/c1-2-11-24-12-10-20-14-7-4-3-6-13(14)18(22)16-15-8-5-9-21(15)19(23)17(16)20;1-2-10-23-11-12-24-18-13-6-3-4-7-14(13)20-17-16(18)15-8-5-9-21(15)19(17)22/h2*3-9H,2,10-12H2,1H3
InChIKeyGPBWJZLNIAOCMF-UHFFFAOYSA-N
MW644.73 g/mol
LogP6.41
Rot. Bonds11

About 9-(2-propoxyethoxy)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one;2-(2-propoxyethyl)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione

9-(2-propoxyethoxy)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one;2-(2-propoxyethyl)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione (PubChem CID 158323097) has the molecular formula C38H36N4O6 and a molecular weight of 644.73 g/mol. Its IUPAC name is 9-(2-propoxyethoxy)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one;2-(2-propoxyethyl)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione.

Molecular Properties

Compound Name9-(2-propoxyethoxy)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one;2-(2-propoxyethyl)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione
PubChem CID158323097
Molecular FormulaC38H36N4O6
Molecular Weight644.73 g/mol
Exact Mass644.26
IUPAC Name9-(2-propoxyethoxy)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one;2-(2-propoxyethyl)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione
SMILESCCCOCCOc1c2c(nc3ccccc13)C(=O)n1cccc1-2.CCCOCCn1c2c(c(=O)c3ccccc31)-c1cccn1C2=O
InChIInChI=1S/2C19H18N2O3/c1-2-11-24-12-10-20-14-7-4-3-6-13(14)18(22)16-15-8-5-9-21(15)19(23)17(16)20;1-2-10-23-11-12-24-18-13-6-3-4-7-14(13)20-17-16(18)15-8-5-9-21(15)19(17)22/h2*3-9H,2,10-12H2,1H3
InChIKeyGPBWJZLNIAOCMF-UHFFFAOYSA-N
XLogP6.41
TPSA106.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.73
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9-(2-propoxyethoxy)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one;2-(2-propoxyethyl)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione with MolForge

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Related Compounds

9-(3-ethoxypropoxy)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one;2-(3-ethoxypropyl)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione
CID 157225722
2-(2-fluoroethoxy)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one
CID 155762144
2-(3-morpholin-4-ylpropyl)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione
CID 155472052
2-(3-methylsulfonylpropoxy)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one
CID 155762159
2-(2,2-dimethylpropoxy)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one
CID 155762043
2-[(4-fluorophenyl)methoxy]-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one
CID 155762193
2-(4-bromophenoxy)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one
CID 155762294
ethyl 2-(2,16-dioxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaen-9-yl)acetate
CID 155762058
6-(2-propoxyethyl)benzo[d][2]benzazepine-5,7-dione
CID 58822025
9-prop-2-enyl-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-2,16-dione
CID 155472259
1-(2-butoxyethyl)-2-oxoquinoline-4-carboxylic acid
CID 62042889
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 2014020

Frequently Asked Questions

What is the IUPAC name of 9-(2-propoxyethoxy)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one;2-(2-propoxyethyl)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione?
The IUPAC name of 9-(2-propoxyethoxy)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one;2-(2-propoxyethyl)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione (CID 158323097) is 9-(2-propoxyethoxy)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one;2-(2-propoxyethyl)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione.
What is the SMILES notation for 9-(2-propoxyethoxy)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one;2-(2-propoxyethyl)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione?
The canonical SMILES for 9-(2-propoxyethoxy)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one;2-(2-propoxyethyl)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione is CCCOCCOc1c2c(nc3ccccc13)C(=O)n1cccc1-2.CCCOCCn1c2c(c(=O)c3ccccc31)-c1cccn1C2=O.
What is the InChIKey of 9-(2-propoxyethoxy)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one;2-(2-propoxyethyl)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione?
The InChIKey is GPBWJZLNIAOCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H18N2O3/c1-2-11-24-12-10-20-14-7-4-3-6-13(14)18(22)16-15-8-5-9-21(15)19(23)17(16)20;1-2-10-23-11-12-24-18-13-6-3-4-7-14(13)20-17-16(18)15-8-5-9-21(15)19(17)22/h2*3-9H,2,10-12H2,1H3.
What are the key properties of 9-(2-propoxyethoxy)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one;2-(2-propoxyethyl)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione?
9-(2-propoxyethoxy)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one;2-(2-propoxyethyl)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione has a molecular weight of 644.73 g/mol, XLogP of 6.41, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-propoxyethoxy)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one;2-(2-propoxyethyl)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione is sourced from PubChem (CID 158323097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).