propan-2-yl 4-(furan-2-yl)-15-(methoxymethyl)-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate

C22H20N4O4 — CID 70296490

IUPACpropan-2-yl 4-(furan-2-yl)-15-(methoxymethyl)-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate
SMILESCOCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc4[nH]c(-c5ccco5)nc4c3c12
InChIInChI=1S/C22H20N4O4/c1-11(2)30-22(27)19-12(10-28-3)17-15(9-23-19)24-13-6-7-14-20(18(13)17)26-21(25-14)16-5-4-8-29-16/h4-9,11,24H,10H2,1-3H3,(H,25,26)
InChIKeyWRCAAVDGBKEWQE-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.56
Rot. Bonds5

About propan-2-yl 4-(furan-2-yl)-15-(methoxymethyl)-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate

propan-2-yl 4-(furan-2-yl)-15-(methoxymethyl)-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate (PubChem CID 70296490) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is propan-2-yl 4-(furan-2-yl)-15-(methoxymethyl)-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(furan-2-yl)-15-(methoxymethyl)-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate
PubChem CID70296490
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Namepropan-2-yl 4-(furan-2-yl)-15-(methoxymethyl)-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate
SMILESCOCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc4[nH]c(-c5ccco5)nc4c3c12
InChIInChI=1S/C22H20N4O4/c1-11(2)30-22(27)19-12(10-28-3)17-15(9-23-19)24-13-6-7-14-20(18(13)17)26-21(25-14)16-5-4-8-29-16/h4-9,11,24H,10H2,1-3H3,(H,25,26)
InChIKeyWRCAAVDGBKEWQE-UHFFFAOYSA-N
XLogP4.56
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 4-(furan-2-yl)-15-(methoxymethyl)-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(furan-2-yl)-15-(methoxymethyl)-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate?
The IUPAC name of propan-2-yl 4-(furan-2-yl)-15-(methoxymethyl)-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate (CID 70296490) is propan-2-yl 4-(furan-2-yl)-15-(methoxymethyl)-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate.
What is the SMILES notation for propan-2-yl 4-(furan-2-yl)-15-(methoxymethyl)-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate?
The canonical SMILES for propan-2-yl 4-(furan-2-yl)-15-(methoxymethyl)-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate is COCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc4[nH]c(-c5ccco5)nc4c3c12.
What is the InChIKey of propan-2-yl 4-(furan-2-yl)-15-(methoxymethyl)-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate?
The InChIKey is WRCAAVDGBKEWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-11(2)30-22(27)19-12(10-28-3)17-15(9-23-19)24-13-6-7-14-20(18(13)17)26-21(25-14)16-5-4-8-29-16/h4-9,11,24H,10H2,1-3H3,(H,25,26).
What are the key properties of propan-2-yl 4-(furan-2-yl)-15-(methoxymethyl)-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate?
propan-2-yl 4-(furan-2-yl)-15-(methoxymethyl)-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(furan-2-yl)-15-(methoxymethyl)-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate is sourced from PubChem (CID 70296490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).