methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate

C21H20N6O3 — CID 146526787

IUPACmethyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate
SMILESCOC(=O)c1ccc2cc3n(c2c1)C(=O)NCc1c-3c2c(N)ncnc2n1C(C)C
InChIInChI=1S/C21H20N6O3/c1-10(2)26-15-8-23-21(29)27-13-7-12(20(28)30-3)5-4-11(13)6-14(27)16(15)17-18(22)24-9-25-19(17)26/h4-7,9-10H,8H2,1-3H3,(H,23,29)(H2,22,24,25)
InChIKeyTUBLICIOYWUHJD-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.07
Rot. Bonds2

About methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate

methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate (PubChem CID 146526787) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate
PubChem CID146526787
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Namemethyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate
SMILESCOC(=O)c1ccc2cc3n(c2c1)C(=O)NCc1c-3c2c(N)ncnc2n1C(C)C
InChIInChI=1S/C21H20N6O3/c1-10(2)26-15-8-23-21(29)27-13-7-12(20(28)30-3)5-4-11(13)6-14(27)16(15)17-18(22)24-9-25-19(17)26/h4-7,9-10H,8H2,1-3H3,(H,23,29)(H2,22,24,25)
InChIKeyTUBLICIOYWUHJD-UHFFFAOYSA-N
XLogP3.07
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate?
The IUPAC name of methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate (CID 146526787) is methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate.
What is the SMILES notation for methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate?
The canonical SMILES for methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate is COC(=O)c1ccc2cc3n(c2c1)C(=O)NCc1c-3c2c(N)ncnc2n1C(C)C.
What is the InChIKey of methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate?
The InChIKey is TUBLICIOYWUHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-10(2)26-15-8-23-21(29)27-13-7-12(20(28)30-3)5-4-11(13)6-14(27)16(15)17-18(22)24-9-25-19(17)26/h4-7,9-10H,8H2,1-3H3,(H,23,29)(H2,22,24,25).
What are the key properties of methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate?
methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate is sourced from PubChem (CID 146526787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).