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

C20H21N3O3 — CID 57212565

IUPACpropan-2-yl 15-methyl-4-propan-2-yl-5-oxa-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate
SMILESCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc4oc(C(C)C)nc4c3c12
InChIInChI=1S/C20H21N3O3/c1-9(2)19-23-18-14(26-19)7-6-12-16(18)15-11(5)17(20(24)25-10(3)4)21-8-13(15)22-12/h6-10,22H,1-5H3
InChIKeyXZPVIVJURYCWHP-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.85
Rot. Bonds3

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

propan-2-yl 15-methyl-4-propan-2-yl-5-oxa-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate (PubChem CID 57212565) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is propan-2-yl 15-methyl-4-propan-2-yl-5-oxa-3,10,13-triazatetracyclo[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 15-methyl-4-propan-2-yl-5-oxa-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate
PubChem CID57212565
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Namepropan-2-yl 15-methyl-4-propan-2-yl-5-oxa-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate
SMILESCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc4oc(C(C)C)nc4c3c12
InChIInChI=1S/C20H21N3O3/c1-9(2)19-23-18-14(26-19)7-6-12-16(18)15-11(5)17(20(24)25-10(3)4)21-8-13(15)22-12/h6-10,22H,1-5H3
InChIKeyXZPVIVJURYCWHP-UHFFFAOYSA-N
XLogP4.85
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 15-methyl-4-propan-2-yl-5-oxa-3,10,13-triazatetracyclo[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 15-methyl-4-propan-2-yl-5-oxa-3,10,13-triazatetracyclo[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 15-methyl-4-propan-2-yl-5-oxa-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate (CID 57212565) is propan-2-yl 15-methyl-4-propan-2-yl-5-oxa-3,10,13-triazatetracyclo[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 15-methyl-4-propan-2-yl-5-oxa-3,10,13-triazatetracyclo[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 15-methyl-4-propan-2-yl-5-oxa-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate is Cc1c(C(=O)OC(C)C)ncc2[nH]c3ccc4oc(C(C)C)nc4c3c12.
What is the InChIKey of propan-2-yl 15-methyl-4-propan-2-yl-5-oxa-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate?
The InChIKey is XZPVIVJURYCWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-9(2)19-23-18-14(26-19)7-6-12-16(18)15-11(5)17(20(24)25-10(3)4)21-8-13(15)22-12/h6-10,22H,1-5H3.
What are the key properties of propan-2-yl 15-methyl-4-propan-2-yl-5-oxa-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate?
propan-2-yl 15-methyl-4-propan-2-yl-5-oxa-3,10,13-triazatetracyclo[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 351.41 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 15-methyl-4-propan-2-yl-5-oxa-3,10,13-triazatetracyclo[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 57212565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).