1-cyclopropyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

C24H30N4O3 — CID 70656570

IUPAC1-cyclopropyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCOCc1ncccc1CNCc1ccc2c(c1)N(C)C(=O)C(C)(C)C(=O)N2C1CC1
InChIInChI=1S/C24H30N4O3/c1-24(2)22(29)27(3)21-12-16(7-10-20(21)28(23(24)30)18-8-9-18)13-25-14-17-6-5-11-26-19(17)15-31-4/h5-7,10-12,18,25H,8-9,13-15H2,1-4H3
InChIKeyCEMMVESLUOTCJD-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.02
Rot. Bonds7

About 1-cyclopropyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

1-cyclopropyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (PubChem CID 70656570) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-cyclopropyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-cyclopropyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
PubChem CID70656570
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name1-cyclopropyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCOCc1ncccc1CNCc1ccc2c(c1)N(C)C(=O)C(C)(C)C(=O)N2C1CC1
InChIInChI=1S/C24H30N4O3/c1-24(2)22(29)27(3)21-12-16(7-10-20(21)28(23(24)30)18-8-9-18)13-25-14-17-6-5-11-26-19(17)15-31-4/h5-7,10-12,18,25H,8-9,13-15H2,1-4H3
InChIKeyCEMMVESLUOTCJD-UHFFFAOYSA-N
XLogP3.02
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
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 1-cyclopropyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-cyclopropyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (CID 70656570) is 1-cyclopropyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-cyclopropyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-cyclopropyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is COCc1ncccc1CNCc1ccc2c(c1)N(C)C(=O)C(C)(C)C(=O)N2C1CC1.
What is the InChIKey of 1-cyclopropyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is CEMMVESLUOTCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-24(2)22(29)27(3)21-12-16(7-10-20(21)28(23(24)30)18-8-9-18)13-25-14-17-6-5-11-26-19(17)15-31-4/h5-7,10-12,18,25H,8-9,13-15H2,1-4H3.
What are the key properties of 1-cyclopropyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
1-cyclopropyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 422.53 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 70656570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).