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

C36H42N6O3 — CID 74952047

IUPACN-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)NCC2CCN(CC(c3ccccc3)c3ccccc3)C(=O)C(CCCN=C(N)N)N2)ccc2ccccc12
InChIInChI=1S/C36H42N6O3/c1-45-33-29-16-9-8-15-27(29)18-19-30(33)34(43)40-23-28-20-22-42(35(44)32(41-28)17-10-21-39-36(37)38)24-31(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-9,11-16,18-19,28,31-32,41H,10,17,20-24H2,1H3,(H,40,43)(H4,37,38,39)
InChIKeyHDAGSQJWWKSPBM-UHFFFAOYSA-N
MW606.77 g/mol
LogP4.02
Rot. Bonds12

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

N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1-methoxynaphthalene-2-carboxamide (PubChem CID 74952047) has the molecular formula C36H42N6O3 and a molecular weight of 606.77 g/mol. Its IUPAC name is N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1-methoxynaphthalene-2-carboxamide
PubChem CID74952047
Molecular FormulaC36H42N6O3
Molecular Weight606.77 g/mol
Exact Mass606.33
IUPAC NameN-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)NCC2CCN(CC(c3ccccc3)c3ccccc3)C(=O)C(CCCN=C(N)N)N2)ccc2ccccc12
InChIInChI=1S/C36H42N6O3/c1-45-33-29-16-9-8-15-27(29)18-19-30(33)34(43)40-23-28-20-22-42(35(44)32(41-28)17-10-21-39-36(37)38)24-31(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-9,11-16,18-19,28,31-32,41H,10,17,20-24H2,1H3,(H,40,43)(H4,37,38,39)
InChIKeyHDAGSQJWWKSPBM-UHFFFAOYSA-N
XLogP4.02
TPSA135.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.77
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-1-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1-methoxynaphthalene-2-carboxamide (CID 74952047) is N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1-methoxynaphthalene-2-carboxamide is COc1c(C(=O)NCC2CCN(CC(c3ccccc3)c3ccccc3)C(=O)C(CCCN=C(N)N)N2)ccc2ccccc12.
What is the InChIKey of N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1-methoxynaphthalene-2-carboxamide?
The InChIKey is HDAGSQJWWKSPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O3/c1-45-33-29-16-9-8-15-27(29)18-19-30(33)34(43)40-23-28-20-22-42(35(44)32(41-28)17-10-21-39-36(37)38)24-31(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-9,11-16,18-19,28,31-32,41H,10,17,20-24H2,1H3,(H,40,43)(H4,37,38,39).
What are the key properties of N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1-methoxynaphthalene-2-carboxamide?
N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1-methoxynaphthalene-2-carboxamide has a molecular weight of 606.77 g/mol, XLogP of 4.02, 12 rotatable bonds, 4 hydrogen bond donors, and 5 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]-1-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 74952047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).