16-methoxy-15-(3-morpholin-4-ylpropoxy)-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione

C32H37N3O8 — CID 86765193

IUPAC16-methoxy-15-(3-morpholin-4-ylpropoxy)-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
SMILESCOc1cc2c(=O)n(CCCN3CCOCC3)c3c(c2cc1OCCCN1CCOCC1)C(=O)c1cc2c(cc1-3)OCO2
InChIInChI=1S/C32H37N3O8/c1-38-25-19-24-21(16-26(25)41-11-3-5-34-9-14-40-15-10-34)29-30(22-17-27-28(43-20-42-27)18-23(22)31(29)36)35(32(24)37)6-2-4-33-7-12-39-13-8-33/h16-19H,2-15,20H2,1H3
InChIKeyMAXPFOFIAFXORO-UHFFFAOYSA-N
MW591.66 g/mol
LogP2.77
Rot. Bonds10

About 16-methoxy-15-(3-morpholin-4-ylpropoxy)-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione

16-methoxy-15-(3-morpholin-4-ylpropoxy)-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione (PubChem CID 86765193) has the molecular formula C32H37N3O8 and a molecular weight of 591.66 g/mol. Its IUPAC name is 16-methoxy-15-(3-morpholin-4-ylpropoxy)-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione.

Molecular Properties

Compound Name16-methoxy-15-(3-morpholin-4-ylpropoxy)-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
PubChem CID86765193
Molecular FormulaC32H37N3O8
Molecular Weight591.66 g/mol
Exact Mass591.26
IUPAC Name16-methoxy-15-(3-morpholin-4-ylpropoxy)-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
SMILESCOc1cc2c(=O)n(CCCN3CCOCC3)c3c(c2cc1OCCCN1CCOCC1)C(=O)c1cc2c(cc1-3)OCO2
InChIInChI=1S/C32H37N3O8/c1-38-25-19-24-21(16-26(25)41-11-3-5-34-9-14-40-15-10-34)29-30(22-17-27-28(43-20-42-27)18-23(22)31(29)36)35(32(24)37)6-2-4-33-7-12-39-13-8-33/h16-19H,2-15,20H2,1H3
InChIKeyMAXPFOFIAFXORO-UHFFFAOYSA-N
XLogP2.77
TPSA100.93 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 16-methoxy-15-(3-morpholin-4-ylpropoxy)-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione with MolForge

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Related Compounds

Indotecan
CID 11533060
5H-(1,3)Dioxolo(5,6)indeno(1,2-C)isoquinoline-5,12(6H)-dione, 6-(3-((2-hydroxyethyl)amino)propyl)-2,3-dimethoxy-
CID 397888
5,6-dihydro-5,11-diketo-2,3-dimethoxy-6-methyl-8,9-methylenedioxy-11H-indeno(1,2-c)isoquinoline
CID 329826
LMP-744 hydrochloride
CID 397887
20-(3-Aminopropyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
CID 9846330
20-[3-[3-(3-Aminopropylamino)propylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
CID 11179974
3-[(N,6-dihydro-2,3-dimethoxy-8,9-methylenedioxy-5,11-dioxo-11H-indeno[1,2-c]isoquinoline
CID 11270518
20-(4-Hydroxybutyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
CID 11796527
15,16-Dimethoxy-20-(3-piperazin-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione;dihydrochloride
CID 16090533
6-[3-(3-Hydroxypiperidinyl)-1-propyl]-5,3-dimeth oxy-8,9-methylenedioxy-5,11-dioxo-11H-indeno[1,2-c]isoquinol ine Hydrochloride
CID 16090535
20-[3-(4-Aminopiperidin-1-yl)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione;dihydrochloride
CID 16090539
20-[3-(1,4-Diazepan-1-yl)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione;dihydrochloride
CID 16090541

Frequently Asked Questions

What is the IUPAC name of 16-methoxy-15-(3-morpholin-4-ylpropoxy)-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
The IUPAC name of 16-methoxy-15-(3-morpholin-4-ylpropoxy)-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione (CID 86765193) is 16-methoxy-15-(3-morpholin-4-ylpropoxy)-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione.
What is the SMILES notation for 16-methoxy-15-(3-morpholin-4-ylpropoxy)-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
The canonical SMILES for 16-methoxy-15-(3-morpholin-4-ylpropoxy)-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione is COc1cc2c(=O)n(CCCN3CCOCC3)c3c(c2cc1OCCCN1CCOCC1)C(=O)c1cc2c(cc1-3)OCO2.
What is the InChIKey of 16-methoxy-15-(3-morpholin-4-ylpropoxy)-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
The InChIKey is MAXPFOFIAFXORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O8/c1-38-25-19-24-21(16-26(25)41-11-3-5-34-9-14-40-15-10-34)29-30(22-17-27-28(43-20-42-27)18-23(22)31(29)36)35(32(24)37)6-2-4-33-7-12-39-13-8-33/h16-19H,2-15,20H2,1H3.
What are the key properties of 16-methoxy-15-(3-morpholin-4-ylpropoxy)-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
16-methoxy-15-(3-morpholin-4-ylpropoxy)-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione has a molecular weight of 591.66 g/mol, XLogP of 2.77, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methoxy-15-(3-morpholin-4-ylpropoxy)-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione is sourced from PubChem (CID 86765193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).