methyl 5-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(1-methylindazol-5-yl)phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate

C29H32N6O4 — CID 123355072

About methyl 5-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(1-methylindazol-5-yl)phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate

methyl 5-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(1-methylindazol-5-yl)phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate (PubChem CID 123355072) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is methyl 5-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(1-methylindazol-5-yl)phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(1-methylindazol-5-yl)phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate
• PubChem CID: 123355072
• Molecular Formula: C29H32N6O4
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.25
• IUPAC Name: methyl 5-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(1-methylindazol-5-yl)phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate
• SMILES: COC(=O)N1CN=C(c2ccc(-c3ccc4c(cnn4C)c3)cc2)N(CC2CCN(C(=O)C3CC3)C2)C(=O)C1
• InChI: InChI=1S/C29H32N6O4/c1-32-25-10-9-23(13-24(25)14-31-32)20-3-5-21(6-4-20)27-30-18-34(29(38)39-2)17-26(36)35(27)16-19-11-12-33(15-19)28(37)22-7-8-22/h3-6,9-10,13-14,19,22H,7-8,11-12,15-18H2,1-2H3
• InChIKey: XFNDMUHMDHENTM-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 100.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(1-methylindazol-5-yl)phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate?

The IUPAC name of methyl 5-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(1-methylindazol-5-yl)phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate (CID 123355072) is methyl 5-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(1-methylindazol-5-yl)phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate.

What is the SMILES notation for methyl 5-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(1-methylindazol-5-yl)phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate?

The canonical SMILES for methyl 5-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(1-methylindazol-5-yl)phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate is COC(=O)N1CN=C(c2ccc(-c3ccc4c(cnn4C)c3)cc2)N(CC2CCN(C(=O)C3CC3)C2)C(=O)C1.

What is the InChIKey of methyl 5-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(1-methylindazol-5-yl)phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate?

The InChIKey is XFNDMUHMDHENTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-32-25-10-9-23(13-24(25)14-31-32)20-3-5-21(6-4-20)27-30-18-34(29(38)39-2)17-26(36)35(27)16-19-11-12-33(15-19)28(37)22-7-8-22/h3-6,9-10,13-14,19,22H,7-8,11-12,15-18H2,1-2H3.

What are the key properties of methyl 5-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(1-methylindazol-5-yl)phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate?

methyl 5-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(1-methylindazol-5-yl)phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate has a molecular weight of 528.61 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(1-methylindazol-5-yl)phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate is sourced from PubChem (CID 123355072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).