propan-2-yl 15-(methoxymethyl)-4-(4-methylphenyl)-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

C25H24N4O3 — CID 57249997

About propan-2-yl 15-(methoxymethyl)-4-(4-methylphenyl)-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 15-(methoxymethyl)-4-(4-methylphenyl)-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 57249997) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is propan-2-yl 15-(methoxymethyl)-4-(4-methylphenyl)-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 Name: propan-2-yl 15-(methoxymethyl)-4-(4-methylphenyl)-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: 57249997
• Molecular Formula: C25H24N4O3
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.18
• IUPAC Name: propan-2-yl 15-(methoxymethyl)-4-(4-methylphenyl)-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
• SMILES: COCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc4[nH]c(-c5ccc(C)cc5)nc4c3c12
• InChI: InChI=1S/C25H24N4O3/c1-13(2)32-25(30)22-16(12-31-4)20-19(11-26-22)27-17-9-10-18-23(21(17)20)29-24(28-18)15-7-5-14(3)6-8-15/h5-11,13,27H,12H2,1-4H3,(H,28,29)
• InChIKey: UHKSGZDOQRPRBM-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 92.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 15-(methoxymethyl)-4-(4-methylphenyl)-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 15-(methoxymethyl)-4-(4-methylphenyl)-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 57249997) is propan-2-yl 15-(methoxymethyl)-4-(4-methylphenyl)-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 15-(methoxymethyl)-4-(4-methylphenyl)-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 15-(methoxymethyl)-4-(4-methylphenyl)-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(C)cc5)nc4c3c12.

What is the InChIKey of propan-2-yl 15-(methoxymethyl)-4-(4-methylphenyl)-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 UHKSGZDOQRPRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-13(2)32-25(30)22-16(12-31-4)20-19(11-26-22)27-17-9-10-18-23(21(17)20)29-24(28-18)15-7-5-14(3)6-8-15/h5-11,13,27H,12H2,1-4H3,(H,28,29).

What are the key properties of propan-2-yl 15-(methoxymethyl)-4-(4-methylphenyl)-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 15-(methoxymethyl)-4-(4-methylphenyl)-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 428.49 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 15-(methoxymethyl)-4-(4-methylphenyl)-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 57249997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).