20-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]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

C26H28N2O7 — CID 11260161

IUPAC20-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]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
SMILESCOc1cc2c3c(n(CCCNC(C)(C)CO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2
InChIInChI=1S/C26H28N2O7/c1-26(2,12-29)27-6-5-7-28-23-15-9-20-21(35-13-34-20)10-16(15)24(30)22(23)14-8-18(32-3)19(33-4)11-17(14)25(28)31/h8-11,27,29H,5-7,12-13H2,1-4H3
InChIKeyTVSRIYGCEMFJQR-UHFFFAOYSA-N
MW480.52 g/mol
LogP2.71
Rot. Bonds8

About 20-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]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

20-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]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 (PubChem CID 11260161) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is 20-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]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.

Molecular Properties

Compound Name20-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]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
PubChem CID11260161
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Name20-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]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
SMILESCOc1cc2c3c(n(CCCNC(C)(C)CO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2
InChIInChI=1S/C26H28N2O7/c1-26(2,12-29)27-6-5-7-28-23-15-9-20-21(35-13-34-20)10-16(15)24(30)22(23)14-8-18(32-3)19(33-4)11-17(14)25(28)31/h8-11,27,29H,5-7,12-13H2,1-4H3
InChIKeyTVSRIYGCEMFJQR-UHFFFAOYSA-N
XLogP2.71
TPSA108.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 20-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]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 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
N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6,7-dimethoxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
CID 3239391
N-(1,3-benzodioxol-5-ylmethyl)-2-isobutyl-6,7-dimethoxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
CID 3240305
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

Frequently Asked Questions

What is the IUPAC name of 20-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]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?
The IUPAC name of 20-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]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 11260161) is 20-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]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.
What is the SMILES notation for 20-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]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?
The canonical SMILES for 20-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]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 is COc1cc2c3c(n(CCCNC(C)(C)CO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2.
What is the InChIKey of 20-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]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?
The InChIKey is TVSRIYGCEMFJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O7/c1-26(2,12-29)27-6-5-7-28-23-15-9-20-21(35-13-34-20)10-16(15)24(30)22(23)14-8-18(32-3)19(33-4)11-17(14)25(28)31/h8-11,27,29H,5-7,12-13H2,1-4H3.
What are the key properties of 20-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]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?
20-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]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 has a molecular weight of 480.52 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]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 is sourced from PubChem (CID 11260161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).