propan-2-yl 4-(1,2-dihydroxyethyl)-15-ethyl-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

C20H22N4O4 — CID 57276066

IUPACpropan-2-yl 4-(1,2-dihydroxyethyl)-15-ethyl-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
SMILESCCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc4[nH]c(C(O)CO)nc4c3c12
InChIInChI=1S/C20H22N4O4/c1-4-10-15-13(7-21-17(10)20(27)28-9(2)3)22-11-5-6-12-18(16(11)15)24-19(23-12)14(26)8-25/h5-7,9,14,22,25-26H,4,8H2,1-3H3,(H,23,24)
InChIKeyLWGCHZIRJSZGQS-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.75
Rot. Bonds5

About propan-2-yl 4-(1,2-dihydroxyethyl)-15-ethyl-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-(1,2-dihydroxyethyl)-15-ethyl-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 57276066) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is propan-2-yl 4-(1,2-dihydroxyethyl)-15-ethyl-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-(1,2-dihydroxyethyl)-15-ethyl-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 CID57276066
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Namepropan-2-yl 4-(1,2-dihydroxyethyl)-15-ethyl-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
SMILESCCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc4[nH]c(C(O)CO)nc4c3c12
InChIInChI=1S/C20H22N4O4/c1-4-10-15-13(7-21-17(10)20(27)28-9(2)3)22-11-5-6-12-18(16(11)15)24-19(23-12)14(26)8-25/h5-7,9,14,22,25-26H,4,8H2,1-3H3,(H,23,24)
InChIKeyLWGCHZIRJSZGQS-UHFFFAOYSA-N
XLogP2.75
TPSA124.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 4-(1,2-dihydroxyethyl)-15-ethyl-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-(1,2-dihydroxyethyl)-15-ethyl-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-(1,2-dihydroxyethyl)-15-ethyl-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 57276066) is propan-2-yl 4-(1,2-dihydroxyethyl)-15-ethyl-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-(1,2-dihydroxyethyl)-15-ethyl-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-(1,2-dihydroxyethyl)-15-ethyl-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 CCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc4[nH]c(C(O)CO)nc4c3c12.
What is the InChIKey of propan-2-yl 4-(1,2-dihydroxyethyl)-15-ethyl-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 LWGCHZIRJSZGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-4-10-15-13(7-21-17(10)20(27)28-9(2)3)22-11-5-6-12-18(16(11)15)24-19(23-12)14(26)8-25/h5-7,9,14,22,25-26H,4,8H2,1-3H3,(H,23,24).
What are the key properties of propan-2-yl 4-(1,2-dihydroxyethyl)-15-ethyl-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-(1,2-dihydroxyethyl)-15-ethyl-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 382.42 g/mol, XLogP of 2.75, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(1,2-dihydroxyethyl)-15-ethyl-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 57276066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).