17-hydroxy-7,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene-11-carbaldehyde

C20H19NO6 — CID 162897167

IUPAC17-hydroxy-7,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene-11-carbaldehyde
SMILESCOc1cc2c(cc1O)-c1c3c(c(OC)c4c1C(C2)N(C=O)CC4)OCO3
InChIInChI=1S/C20H19NO6/c1-24-15-6-10-5-13-16-11(3-4-21(13)8-22)18(25-2)20-19(26-9-27-20)17(16)12(10)7-14(15)23/h6-8,13,23H,3-5,9H2,1-2H3
InChIKeyOZSGJODEHSOWQG-UHFFFAOYSA-N
MW369.37 g/mol
LogP2.42
Rot. Bonds3

About 17-hydroxy-7,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene-11-carbaldehyde

17-hydroxy-7,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene-11-carbaldehyde (PubChem CID 162897167) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is 17-hydroxy-7,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene-11-carbaldehyde.

Molecular Properties

Compound Name17-hydroxy-7,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene-11-carbaldehyde
PubChem CID162897167
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name17-hydroxy-7,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene-11-carbaldehyde
SMILESCOc1cc2c(cc1O)-c1c3c(c(OC)c4c1C(C2)N(C=O)CC4)OCO3
InChIInChI=1S/C20H19NO6/c1-24-15-6-10-5-13-16-11(3-4-21(13)8-22)18(25-2)20-19(26-9-27-20)17(16)12(10)7-14(15)23/h6-8,13,23H,3-5,9H2,1-2H3
InChIKeyOZSGJODEHSOWQG-UHFFFAOYSA-N
XLogP2.42
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 17-hydroxy-7,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene-11-carbaldehyde with MolForge

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Related Compounds

(12S)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene-11-carbaldehyde
CID 15286731
(12S)-7,15,16,17-tetramethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene
CID 15226561
1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3-carbaldehyde
CID 72946728
3-(aminomethyl)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol
CID 166711522
(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol;hydrobromide
CID 172885215
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol;hydrochloride
CID 45045237
(12S)-7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-15-ol
CID 163087632
2-[[(6aR)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-4,5-dimethoxybenzaldehyde
CID 162991440
(12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-16,17-diol
CID 162817836
(6R)-6-[[2-[[(6aS)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-4,5-dimethoxyphenyl]methyl]-4-methoxy-7-methyl-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline
CID 163033576
1-[[3,4-dimethoxy-2-[(1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
CID 163026863
(18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaen-13-yl)methanol
CID 163128213

Frequently Asked Questions

What is the IUPAC name of 17-hydroxy-7,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene-11-carbaldehyde?
The IUPAC name of 17-hydroxy-7,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene-11-carbaldehyde (CID 162897167) is 17-hydroxy-7,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene-11-carbaldehyde.
What is the SMILES notation for 17-hydroxy-7,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene-11-carbaldehyde?
The canonical SMILES for 17-hydroxy-7,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene-11-carbaldehyde is COc1cc2c(cc1O)-c1c3c(c(OC)c4c1C(C2)N(C=O)CC4)OCO3.
What is the InChIKey of 17-hydroxy-7,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene-11-carbaldehyde?
The InChIKey is OZSGJODEHSOWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6/c1-24-15-6-10-5-13-16-11(3-4-21(13)8-22)18(25-2)20-19(26-9-27-20)17(16)12(10)7-14(15)23/h6-8,13,23H,3-5,9H2,1-2H3.
What are the key properties of 17-hydroxy-7,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene-11-carbaldehyde?
17-hydroxy-7,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene-11-carbaldehyde has a molecular weight of 369.37 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hydroxy-7,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene-11-carbaldehyde is sourced from PubChem (CID 162897167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).