methyl 6,7-dimethyl-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaene-5-carboxylate

C23H24N2O2 — CID 59897683

IUPACmethyl 6,7-dimethyl-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaene-5-carboxylate
SMILESCOC(=O)c1c(C)n(C)c2ccc3c(c12)CN1CCc2ccccc2C1C3
InChIInChI=1S/C23H24N2O2/c1-14-21(23(26)27-3)22-18-13-25-11-10-15-6-4-5-7-17(15)20(25)12-16(18)8-9-19(22)24(14)2/h4-9,20H,10-13H2,1-3H3
InChIKeyDJHKLYHJNJRRIL-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.93
Rot. Bonds1

About methyl 6,7-dimethyl-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaene-5-carboxylate

methyl 6,7-dimethyl-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaene-5-carboxylate (PubChem CID 59897683) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is methyl 6,7-dimethyl-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 6,7-dimethyl-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaene-5-carboxylate
PubChem CID59897683
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Namemethyl 6,7-dimethyl-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaene-5-carboxylate
SMILESCOC(=O)c1c(C)n(C)c2ccc3c(c12)CN1CCc2ccccc2C1C3
InChIInChI=1S/C23H24N2O2/c1-14-21(23(26)27-3)22-18-13-25-11-10-15-6-4-5-7-17(15)20(25)12-16(18)8-9-19(22)24(14)2/h4-9,20H,10-13H2,1-3H3
InChIKeyDJHKLYHJNJRRIL-UHFFFAOYSA-N
XLogP3.93
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 6,7-dimethyl-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaene-5-carboxylate with MolForge

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Related Compounds

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CID 1409760
ethyl 4-[[2-[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate
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(10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate
CID 58033304
ethyl 17-methoxy-6-methyl-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate
CID 10271702
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CID 45117763
17-methoxy-6-propyl-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 6,7-dimethyl-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaene-5-carboxylate?
The IUPAC name of methyl 6,7-dimethyl-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaene-5-carboxylate (CID 59897683) is methyl 6,7-dimethyl-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaene-5-carboxylate.
What is the SMILES notation for methyl 6,7-dimethyl-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaene-5-carboxylate?
The canonical SMILES for methyl 6,7-dimethyl-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaene-5-carboxylate is COC(=O)c1c(C)n(C)c2ccc3c(c12)CN1CCc2ccccc2C1C3.
What is the InChIKey of methyl 6,7-dimethyl-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaene-5-carboxylate?
The InChIKey is DJHKLYHJNJRRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2/c1-14-21(23(26)27-3)22-18-13-25-11-10-15-6-4-5-7-17(15)20(25)12-16(18)8-9-19(22)24(14)2/h4-9,20H,10-13H2,1-3H3.
What are the key properties of methyl 6,7-dimethyl-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaene-5-carboxylate?
methyl 6,7-dimethyl-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaene-5-carboxylate has a molecular weight of 360.46 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7-dimethyl-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaene-5-carboxylate is sourced from PubChem (CID 59897683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).