7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-1-(2-methylpropyl)-5H-1,5-benzodiazepine-2,4-dione

C24H32N4O3 — CID 70656427

IUPAC7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-1-(2-methylpropyl)-5H-1,5-benzodiazepine-2,4-dione
SMILESCOCc1ncccc1CNCc1ccc2c(c1)NC(=O)C(C)(C)C(=O)N2CC(C)C
InChIInChI=1S/C24H32N4O3/c1-16(2)14-28-21-9-8-17(11-19(21)27-22(29)24(3,4)23(28)30)12-25-13-18-7-6-10-26-20(18)15-31-5/h6-11,16,25H,12-15H2,1-5H3,(H,27,29)
InChIKeyYMLNRYITFVUMSL-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.49
Rot. Bonds8

About 7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-1-(2-methylpropyl)-5H-1,5-benzodiazepine-2,4-dione

7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-1-(2-methylpropyl)-5H-1,5-benzodiazepine-2,4-dione (PubChem CID 70656427) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-1-(2-methylpropyl)-5H-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-1-(2-methylpropyl)-5H-1,5-benzodiazepine-2,4-dione
PubChem CID70656427
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-1-(2-methylpropyl)-5H-1,5-benzodiazepine-2,4-dione
SMILESCOCc1ncccc1CNCc1ccc2c(c1)NC(=O)C(C)(C)C(=O)N2CC(C)C
InChIInChI=1S/C24H32N4O3/c1-16(2)14-28-21-9-8-17(11-19(21)27-22(29)24(3,4)23(28)30)12-25-13-18-7-6-10-26-20(18)15-31-5/h6-11,16,25H,12-15H2,1-5H3,(H,27,29)
InChIKeyYMLNRYITFVUMSL-UHFFFAOYSA-N
XLogP3.49
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-1-(2-methylpropyl)-5H-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-1-(2-methylpropyl)-5H-1,5-benzodiazepine-2,4-dione (CID 70656427) is 7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-1-(2-methylpropyl)-5H-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-1-(2-methylpropyl)-5H-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-1-(2-methylpropyl)-5H-1,5-benzodiazepine-2,4-dione is COCc1ncccc1CNCc1ccc2c(c1)NC(=O)C(C)(C)C(=O)N2CC(C)C.
What is the InChIKey of 7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-1-(2-methylpropyl)-5H-1,5-benzodiazepine-2,4-dione?
The InChIKey is YMLNRYITFVUMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-16(2)14-28-21-9-8-17(11-19(21)27-22(29)24(3,4)23(28)30)12-25-13-18-7-6-10-26-20(18)15-31-5/h6-11,16,25H,12-15H2,1-5H3,(H,27,29).
What are the key properties of 7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-1-(2-methylpropyl)-5H-1,5-benzodiazepine-2,4-dione?
7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-1-(2-methylpropyl)-5H-1,5-benzodiazepine-2,4-dione has a molecular weight of 424.55 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-1-(2-methylpropyl)-5H-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 70656427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).