N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-methyl-1-phenylpyrazole-4-carboxamide

C35H42N8O2 — CID 74951259

IUPACN-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC2CCN(CC(c3ccccc3)c3ccccc3)C(=O)C(CCCN=C(N)N)N2)cnn1-c1ccccc1
InChIInChI=1S/C35H42N8O2/c1-25-30(23-40-43(25)29-16-9-4-10-17-29)33(44)39-22-28-19-21-42(34(45)32(41-28)18-11-20-38-35(36)37)24-31(26-12-5-2-6-13-26)27-14-7-3-8-15-27/h2-10,12-17,23,28,31-32,41H,11,18-22,24H2,1H3,(H,39,44)(H4,36,37,38)
InChIKeyZOFQWNXCEGKDES-UHFFFAOYSA-N
MW606.78 g/mol
LogP3.36
Rot. Bonds12

About N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-methyl-1-phenylpyrazole-4-carboxamide

N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 74951259) has the molecular formula C35H42N8O2 and a molecular weight of 606.78 g/mol. Its IUPAC name is N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID74951259
Molecular FormulaC35H42N8O2
Molecular Weight606.78 g/mol
Exact Mass606.34
IUPAC NameN-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC2CCN(CC(c3ccccc3)c3ccccc3)C(=O)C(CCCN=C(N)N)N2)cnn1-c1ccccc1
InChIInChI=1S/C35H42N8O2/c1-25-30(23-40-43(25)29-16-9-4-10-17-29)33(44)39-22-28-19-21-42(34(45)32(41-28)18-11-20-38-35(36)37)24-31(26-12-5-2-6-13-26)27-14-7-3-8-15-27/h2-10,12-17,23,28,31-32,41H,11,18-22,24H2,1H3,(H,39,44)(H4,36,37,38)
InChIKeyZOFQWNXCEGKDES-UHFFFAOYSA-N
XLogP3.36
TPSA143.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.78
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-methyl-1-phenylpyrazole-4-carboxamide (CID 74951259) is N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-methyl-1-phenylpyrazole-4-carboxamide is Cc1c(C(=O)NCC2CCN(CC(c3ccccc3)c3ccccc3)C(=O)C(CCCN=C(N)N)N2)cnn1-c1ccccc1.
What is the InChIKey of N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is ZOFQWNXCEGKDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N8O2/c1-25-30(23-40-43(25)29-16-9-4-10-17-29)33(44)39-22-28-19-21-42(34(45)32(41-28)18-11-20-38-35(36)37)24-31(26-12-5-2-6-13-26)27-14-7-3-8-15-27/h2-10,12-17,23,28,31-32,41H,11,18-22,24H2,1H3,(H,39,44)(H4,36,37,38).
What are the key properties of N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-methyl-1-phenylpyrazole-4-carboxamide?
N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 606.78 g/mol, XLogP of 3.36, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 74951259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).