(5S,9aS)-5-(4-aminobutyl)-7-benzhydryl-2-(naphthalen-2-ylmethyl)-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepine-3,6-dione

C35H38N4O2 — CID 68754623

IUPAC(5S,9aS)-5-(4-aminobutyl)-7-benzhydryl-2-(naphthalen-2-ylmethyl)-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepine-3,6-dione
SMILESNCCCC[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)CC[C@H]2CN(Cc3ccc4ccccc4c3)C(=O)N21
InChIInChI=1S/C35H38N4O2/c36-21-10-9-17-32-34(40)38(33(28-12-3-1-4-13-28)29-14-5-2-6-15-29)22-20-31-25-37(35(41)39(31)32)24-26-18-19-27-11-7-8-16-30(27)23-26/h1-8,11-16,18-19,23,31-33H,9-10,17,20-22,24-25,36H2/t31-,32-/m0/s1
InChIKeyRXTMKIITKRZLNX-ACHIHNKUSA-N
MW546.72 g/mol
LogP5.97
Rot. Bonds9

About (5S,9aS)-5-(4-aminobutyl)-7-benzhydryl-2-(naphthalen-2-ylmethyl)-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepine-3,6-dione

(5S,9aS)-5-(4-aminobutyl)-7-benzhydryl-2-(naphthalen-2-ylmethyl)-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepine-3,6-dione (PubChem CID 68754623) has the molecular formula C35H38N4O2 and a molecular weight of 546.72 g/mol. Its IUPAC name is (5S,9aS)-5-(4-aminobutyl)-7-benzhydryl-2-(naphthalen-2-ylmethyl)-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepine-3,6-dione.

Molecular Properties

Compound Name(5S,9aS)-5-(4-aminobutyl)-7-benzhydryl-2-(naphthalen-2-ylmethyl)-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepine-3,6-dione
PubChem CID68754623
Molecular FormulaC35H38N4O2
Molecular Weight546.72 g/mol
Exact Mass546.30
IUPAC Name(5S,9aS)-5-(4-aminobutyl)-7-benzhydryl-2-(naphthalen-2-ylmethyl)-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepine-3,6-dione
SMILESNCCCC[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)CC[C@H]2CN(Cc3ccc4ccccc4c3)C(=O)N21
InChIInChI=1S/C35H38N4O2/c36-21-10-9-17-32-34(40)38(33(28-12-3-1-4-13-28)29-14-5-2-6-15-29)22-20-31-25-37(35(41)39(31)32)24-26-18-19-27-11-7-8-16-30(27)23-26/h1-8,11-16,18-19,23,31-33H,9-10,17,20-22,24-25,36H2/t31-,32-/m0/s1
InChIKeyRXTMKIITKRZLNX-ACHIHNKUSA-N
XLogP5.97
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.72
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,9aS)-5-(4-aminobutyl)-7-benzhydryl-2-(naphthalen-2-ylmethyl)-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepine-3,6-dione with MolForge

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Related Compounds

2-[3-[7-benzhydryl-2-(naphthalen-2-ylmethyl)-3,6-dioxo-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepin-5-yl]propyl]guanidine
CID 91265272
N-[[(3S,5R)-1-benzhydryl-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide
CID 68788676
N-[[3-(4-aminobutyl)-1-(naphthalen-2-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 74951953
N-[[(3S,5S)-3-(4-aminobutyl)-1-benzhydryl-2-oxo-1,4-diazepan-5-yl]methyl]-4-phenylbenzamide
CID 68756671
(3S)-3-amino-1-[(3-hydroxyphenyl)-phenylmethyl]pyrrolidin-2-one
CID 59905959
(3S,6S)-6-(4-aminobutyl)-3-[(6-chloronaphthalen-2-yl)methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione
CID 10075550
2-[1-(naphthalen-2-ylmethyl)piperidin-3-yl]ethanamine;hydrochloride
CID 120728409
(3S,6S)-6-(4-aminobutyl)-1-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-3-(naphthalen-2-ylmethyl)piperazine-2,5-dione
CID 10460238
5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one
CID 45220754
(3S,6S)-6-(4-aminobutyl)-3-(naphthalen-2-ylmethyl)-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-2,5-dione
CID 10053508
(2S,5R)-2-(4-aminobutyl)-1-ethyl-5-(naphthalen-2-yloxymethyl)-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-3-one
CID 142213051
1-(naphthalen-2-ylmethyl)-4-(1-phenylethyl)piperazine
CID 44768073

Frequently Asked Questions

What is the IUPAC name of (5S,9aS)-5-(4-aminobutyl)-7-benzhydryl-2-(naphthalen-2-ylmethyl)-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepine-3,6-dione?
The IUPAC name of (5S,9aS)-5-(4-aminobutyl)-7-benzhydryl-2-(naphthalen-2-ylmethyl)-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepine-3,6-dione (CID 68754623) is (5S,9aS)-5-(4-aminobutyl)-7-benzhydryl-2-(naphthalen-2-ylmethyl)-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepine-3,6-dione.
What is the SMILES notation for (5S,9aS)-5-(4-aminobutyl)-7-benzhydryl-2-(naphthalen-2-ylmethyl)-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepine-3,6-dione?
The canonical SMILES for (5S,9aS)-5-(4-aminobutyl)-7-benzhydryl-2-(naphthalen-2-ylmethyl)-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepine-3,6-dione is NCCCC[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)CC[C@H]2CN(Cc3ccc4ccccc4c3)C(=O)N21.
What is the InChIKey of (5S,9aS)-5-(4-aminobutyl)-7-benzhydryl-2-(naphthalen-2-ylmethyl)-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepine-3,6-dione?
The InChIKey is RXTMKIITKRZLNX-ACHIHNKUSA-N. The full InChI is InChI=1S/C35H38N4O2/c36-21-10-9-17-32-34(40)38(33(28-12-3-1-4-13-28)29-14-5-2-6-15-29)22-20-31-25-37(35(41)39(31)32)24-26-18-19-27-11-7-8-16-30(27)23-26/h1-8,11-16,18-19,23,31-33H,9-10,17,20-22,24-25,36H2/t31-,32-/m0/s1.
What are the key properties of (5S,9aS)-5-(4-aminobutyl)-7-benzhydryl-2-(naphthalen-2-ylmethyl)-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepine-3,6-dione?
(5S,9aS)-5-(4-aminobutyl)-7-benzhydryl-2-(naphthalen-2-ylmethyl)-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepine-3,6-dione has a molecular weight of 546.72 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9aS)-5-(4-aminobutyl)-7-benzhydryl-2-(naphthalen-2-ylmethyl)-5,8,9,9a-tetrahydro-1H-imidazo[1,5-d][1,4]diazepine-3,6-dione is sourced from PubChem (CID 68754623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).