propan-2-yl 4-(4-chlorophenyl)-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

C24H21ClN4O3 — CID 57130755

IUPACpropan-2-yl 4-(4-chlorophenyl)-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(-c5ccc(Cl)cc5)nc4c3c12
InChIInChI=1S/C24H21ClN4O3/c1-12(2)32-24(30)21-15(11-31-3)19-18(10-26-21)27-16-8-9-17-22(20(16)19)29-23(28-17)13-4-6-14(25)7-5-13/h4-10,12,27H,11H2,1-3H3,(H,28,29)
InChIKeyPJFYSJRHRIKGAL-UHFFFAOYSA-N
MW448.91 g/mol
LogP5.62
Rot. Bonds5

About propan-2-yl 4-(4-chlorophenyl)-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-(4-chlorophenyl)-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 57130755) has the molecular formula C24H21ClN4O3 and a molecular weight of 448.91 g/mol. Its IUPAC name is propan-2-yl 4-(4-chlorophenyl)-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-(4-chlorophenyl)-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 CID57130755
Molecular FormulaC24H21ClN4O3
Molecular Weight448.91 g/mol
Exact Mass448.13
IUPAC Namepropan-2-yl 4-(4-chlorophenyl)-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(-c5ccc(Cl)cc5)nc4c3c12
InChIInChI=1S/C24H21ClN4O3/c1-12(2)32-24(30)21-15(11-31-3)19-18(10-26-21)27-16-8-9-17-22(20(16)19)29-23(28-17)13-4-6-14(25)7-5-13/h4-10,12,27H,11H2,1-3H3,(H,28,29)
InChIKeyPJFYSJRHRIKGAL-UHFFFAOYSA-N
XLogP5.62
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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 57130755) is propan-2-yl 4-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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(-c5ccc(Cl)cc5)nc4c3c12.
What is the InChIKey of propan-2-yl 4-(4-chlorophenyl)-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 PJFYSJRHRIKGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3/c1-12(2)32-24(30)21-15(11-31-3)19-18(10-26-21)27-16-8-9-17-22(20(16)19)29-23(28-17)13-4-6-14(25)7-5-13/h4-10,12,27H,11H2,1-3H3,(H,28,29).
What are the key properties of propan-2-yl 4-(4-chlorophenyl)-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-(4-chlorophenyl)-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 448.91 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(4-chlorophenyl)-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 57130755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).