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

C24H30N4O3 — CID 70656440

IUPAC1-(cyclopropylmethyl)-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione
SMILESCOCc1ncccc1CNCc1ccc2c(c1)NC(=O)C(C)(C)C(=O)N2CC1CC1
InChIInChI=1S/C24H30N4O3/c1-24(2)22(29)27-19-11-17(8-9-21(19)28(23(24)30)14-16-6-7-16)12-25-13-18-5-4-10-26-20(18)15-31-3/h4-5,8-11,16,25H,6-7,12-15H2,1-3H3,(H,27,29)
InChIKeyTXCMGZHXEGIYGB-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.24
Rot. Bonds8

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

1-(cyclopropylmethyl)-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione (PubChem CID 70656440) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione
PubChem CID70656440
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name1-(cyclopropylmethyl)-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione
SMILESCOCc1ncccc1CNCc1ccc2c(c1)NC(=O)C(C)(C)C(=O)N2CC1CC1
InChIInChI=1S/C24H30N4O3/c1-24(2)22(29)27-19-11-17(8-9-21(19)28(23(24)30)14-16-6-7-16)12-25-13-18-5-4-10-26-20(18)15-31-3/h4-5,8-11,16,25H,6-7,12-15H2,1-3H3,(H,27,29)
InChIKeyTXCMGZHXEGIYGB-UHFFFAOYSA-N
XLogP3.24
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.24
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 1-(cyclopropylmethyl)-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-(cyclopropylmethyl)-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione (CID 70656440) is 1-(cyclopropylmethyl)-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-(cyclopropylmethyl)-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-(cyclopropylmethyl)-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione is COCc1ncccc1CNCc1ccc2c(c1)NC(=O)C(C)(C)C(=O)N2CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione?
The InChIKey is TXCMGZHXEGIYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-24(2)22(29)27-19-11-17(8-9-21(19)28(23(24)30)14-16-6-7-16)12-25-13-18-5-4-10-26-20(18)15-31-3/h4-5,8-11,16,25H,6-7,12-15H2,1-3H3,(H,27,29).
What are the key properties of 1-(cyclopropylmethyl)-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione?
1-(cyclopropylmethyl)-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione has a molecular weight of 422.53 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 70656440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).