7-amino-12-(4-amino-3-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one

C29H25N3O6 — CID 58685346

IUPAC7-amino-12-(4-amino-3-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
SMILESCOc1cc(-c2c3c4cc(OC)c(N)cc4oc(=O)c3n3ccc4cc(OC)c(OC)cc4c23)ccc1N
InChIInChI=1S/C29H25N3O6/c1-34-21-10-15(5-6-18(21)30)25-26-17-12-22(35-2)19(31)13-20(17)38-29(33)28(26)32-8-7-14-9-23(36-3)24(37-4)11-16(14)27(25)32/h5-13H,30-31H2,1-4H3
InChIKeyOZOBGBOBSNFSQK-UHFFFAOYSA-N
MW511.53 g/mol
LogP5.22
Rot. Bonds5

About 7-amino-12-(4-amino-3-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one

7-amino-12-(4-amino-3-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one (PubChem CID 58685346) has the molecular formula C29H25N3O6 and a molecular weight of 511.53 g/mol. Its IUPAC name is 7-amino-12-(4-amino-3-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one.

Molecular Properties

Compound Name7-amino-12-(4-amino-3-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
PubChem CID58685346
Molecular FormulaC29H25N3O6
Molecular Weight511.53 g/mol
Exact Mass511.17
IUPAC Name7-amino-12-(4-amino-3-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
SMILESCOc1cc(-c2c3c4cc(OC)c(N)cc4oc(=O)c3n3ccc4cc(OC)c(OC)cc4c23)ccc1N
InChIInChI=1S/C29H25N3O6/c1-34-21-10-15(5-6-18(21)30)25-26-17-12-22(35-2)19(31)13-20(17)38-29(33)28(26)32-8-7-14-9-23(36-3)24(37-4)11-16(14)27(25)32/h5-13H,30-31H2,1-4H3
InChIKeyOZOBGBOBSNFSQK-UHFFFAOYSA-N
XLogP5.22
TPSA123.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8,16,17-trimethoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 89126930
12-(3,4-dimethoxyphenyl)-7-[3-(dimethylamino)propoxy]-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 163570733
12-(3,4-dimethoxyphenyl)-8,16,17-trimethoxy-7-phenylmethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 10897402
[12-(4-hydroxy-3-methoxyphenyl)-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] hydrogen sulfate
CID 155523394
[8,16-dimethoxy-12-(3-methoxy-4-methylperoxysulfanyloxyphenyl)-17-methylperoxysulfanyloxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] methanesulfonate
CID 58685463
[4-[8,16-dimethoxy-7,17-di(octanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] octanoate
CID 58685471
[4-[7-[(2S)-2-amino-3-phenylpropanoyl]oxy-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] (2S)-2-amino-3-phenylpropanoate
CID 58685368
16-hydroxy-8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one
CID 58685432
[4-[7-(2-aminoacetyl)oxy-17-(2-amino-3-phenylpropanoyl)oxy-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] 2-amino-3-phenylpropanoate
CID 142859205
12-(2-bromo-5-hydroxy-4-methoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 132965787
12-(2-chloro-5-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-7,17-di(propan-2-yloxy)-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 132511663
7,8-bis[2-(dimethylamino)ethoxy]-12-(3,4-dimethylphenyl)-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dimethylphenyl)-7,8-dihydroxy-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one
CID 160598726

Frequently Asked Questions

What is the IUPAC name of 7-amino-12-(4-amino-3-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one?
The IUPAC name of 7-amino-12-(4-amino-3-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one (CID 58685346) is 7-amino-12-(4-amino-3-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one.
What is the SMILES notation for 7-amino-12-(4-amino-3-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one?
The canonical SMILES for 7-amino-12-(4-amino-3-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one is COc1cc(-c2c3c4cc(OC)c(N)cc4oc(=O)c3n3ccc4cc(OC)c(OC)cc4c23)ccc1N.
What is the InChIKey of 7-amino-12-(4-amino-3-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one?
The InChIKey is OZOBGBOBSNFSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O6/c1-34-21-10-15(5-6-18(21)30)25-26-17-12-22(35-2)19(31)13-20(17)38-29(33)28(26)32-8-7-14-9-23(36-3)24(37-4)11-16(14)27(25)32/h5-13H,30-31H2,1-4H3.
What are the key properties of 7-amino-12-(4-amino-3-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one?
7-amino-12-(4-amino-3-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one has a molecular weight of 511.53 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-12-(4-amino-3-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one is sourced from PubChem (CID 58685346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).