6-acetyl-5-methyl-4-[[2-methyl-2-(methylamino)-3-oxopropyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,6-benzodiazocine-8-carbonitrile

C31H35N5O3 — CID 123219661

IUPAC6-acetyl-5-methyl-4-[[2-methyl-2-(methylamino)-3-oxopropyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,6-benzodiazocine-8-carbonitrile
SMILESCNC(C)(C=O)CNC1CC(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)C1C
InChIInChI=1S/C31H35N5O3/c1-20-10-12-24-8-6-7-9-25(24)26(20)17-35-28-13-11-23(16-32)14-29(28)36(22(3)38)21(2)27(15-30(35)39)34-18-31(4,19-37)33-5/h6-14,19,21,27,33-34H,15,17-18H2,1-5H3
InChIKeyBGRUFLYXSLLNBP-UHFFFAOYSA-N
MW525.65 g/mol
LogP3.83
Rot. Bonds7

About 6-acetyl-5-methyl-4-[[2-methyl-2-(methylamino)-3-oxopropyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,6-benzodiazocine-8-carbonitrile

6-acetyl-5-methyl-4-[[2-methyl-2-(methylamino)-3-oxopropyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,6-benzodiazocine-8-carbonitrile (PubChem CID 123219661) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 6-acetyl-5-methyl-4-[[2-methyl-2-(methylamino)-3-oxopropyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,6-benzodiazocine-8-carbonitrile.

Molecular Properties

Compound Name6-acetyl-5-methyl-4-[[2-methyl-2-(methylamino)-3-oxopropyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,6-benzodiazocine-8-carbonitrile
PubChem CID123219661
Molecular FormulaC31H35N5O3
Molecular Weight525.65 g/mol
Exact Mass525.27
IUPAC Name6-acetyl-5-methyl-4-[[2-methyl-2-(methylamino)-3-oxopropyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,6-benzodiazocine-8-carbonitrile
SMILESCNC(C)(C=O)CNC1CC(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)C1C
InChIInChI=1S/C31H35N5O3/c1-20-10-12-24-8-6-7-9-25(24)26(20)17-35-28-13-11-23(16-32)14-29(28)36(22(3)38)21(2)27(15-30(35)39)34-18-31(4,19-37)33-5/h6-14,19,21,27,33-34H,15,17-18H2,1-5H3
InChIKeyBGRUFLYXSLLNBP-UHFFFAOYSA-N
XLogP3.83
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-5-methyl-4-[[2-methyl-2-(methylamino)-3-oxopropyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,6-benzodiazocine-8-carbonitrile?
The IUPAC name of 6-acetyl-5-methyl-4-[[2-methyl-2-(methylamino)-3-oxopropyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,6-benzodiazocine-8-carbonitrile (CID 123219661) is 6-acetyl-5-methyl-4-[[2-methyl-2-(methylamino)-3-oxopropyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,6-benzodiazocine-8-carbonitrile.
What is the SMILES notation for 6-acetyl-5-methyl-4-[[2-methyl-2-(methylamino)-3-oxopropyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,6-benzodiazocine-8-carbonitrile?
The canonical SMILES for 6-acetyl-5-methyl-4-[[2-methyl-2-(methylamino)-3-oxopropyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,6-benzodiazocine-8-carbonitrile is CNC(C)(C=O)CNC1CC(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)C1C.
What is the InChIKey of 6-acetyl-5-methyl-4-[[2-methyl-2-(methylamino)-3-oxopropyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,6-benzodiazocine-8-carbonitrile?
The InChIKey is BGRUFLYXSLLNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-20-10-12-24-8-6-7-9-25(24)26(20)17-35-28-13-11-23(16-32)14-29(28)36(22(3)38)21(2)27(15-30(35)39)34-18-31(4,19-37)33-5/h6-14,19,21,27,33-34H,15,17-18H2,1-5H3.
What are the key properties of 6-acetyl-5-methyl-4-[[2-methyl-2-(methylamino)-3-oxopropyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,6-benzodiazocine-8-carbonitrile?
6-acetyl-5-methyl-4-[[2-methyl-2-(methylamino)-3-oxopropyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,6-benzodiazocine-8-carbonitrile has a molecular weight of 525.65 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-5-methyl-4-[[2-methyl-2-(methylamino)-3-oxopropyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,6-benzodiazocine-8-carbonitrile is sourced from PubChem (CID 123219661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).