methyl 3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate

C21H23N5O4 — CID 164731186

IUPACmethyl 3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(n2c3c(c4c(N)ncnc42)-c2noc(C4CC4)c2C(O)CC3)C1
InChIInChI=1S/C21H23N5O4/c1-29-21(28)10-6-11(7-10)26-12-4-5-13(27)15-17(25-30-18(15)9-2-3-9)14(12)16-19(22)23-8-24-20(16)26/h8-11,13,27H,2-7H2,1H3,(H2,22,23,24)
InChIKeyOUTBHPXRGYCSSS-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.65
Rot. Bonds3

About methyl 3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate

methyl 3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate (PubChem CID 164731186) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is methyl 3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate
PubChem CID164731186
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Namemethyl 3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(n2c3c(c4c(N)ncnc42)-c2noc(C4CC4)c2C(O)CC3)C1
InChIInChI=1S/C21H23N5O4/c1-29-21(28)10-6-11(7-10)26-12-4-5-13(27)15-17(25-30-18(15)9-2-3-9)14(12)16-19(22)23-8-24-20(16)26/h8-11,13,27H,2-7H2,1H3,(H2,22,23,24)
InChIKeyOUTBHPXRGYCSSS-UHFFFAOYSA-N
XLogP2.65
TPSA129.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate (CID 164731186) is methyl 3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate is COC(=O)C1CC(n2c3c(c4c(N)ncnc42)-c2noc(C4CC4)c2C(O)CC3)C1.
What is the InChIKey of methyl 3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate?
The InChIKey is OUTBHPXRGYCSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-29-21(28)10-6-11(7-10)26-12-4-5-13(27)15-17(25-30-18(15)9-2-3-9)14(12)16-19(22)23-8-24-20(16)26/h8-11,13,27H,2-7H2,1H3,(H2,22,23,24).
What are the key properties of methyl 3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate?
methyl 3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate has a molecular weight of 409.45 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate is sourced from PubChem (CID 164731186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).