1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

C33H39N5O5 — CID 50991644

IUPAC1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4oc(C)cc4c3=O)Cc3cccnc3COC)ccc21
InChIInChI=1S/C33H39N5O5/c1-7-38-27-11-10-23(18-28(27)35(5)31(40)33(3,4)32(38)41)19-36(20-24-9-8-13-34-26(24)21-42-6)15-16-37-14-12-29-25(30(37)39)17-22(2)43-29/h8-14,17-18H,7,15-16,19-21H2,1-6H3
InChIKeyPIVIBAWPEWMUGA-UHFFFAOYSA-N
MW585.71 g/mol
LogP4.50
Rot. Bonds10

About 1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (PubChem CID 50991644) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is 1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
PubChem CID50991644
Molecular FormulaC33H39N5O5
Molecular Weight585.71 g/mol
Exact Mass585.30
IUPAC Name1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4oc(C)cc4c3=O)Cc3cccnc3COC)ccc21
InChIInChI=1S/C33H39N5O5/c1-7-38-27-11-10-23(18-28(27)35(5)31(40)33(3,4)32(38)41)19-36(20-24-9-8-13-34-26(24)21-42-6)15-16-37-14-12-29-25(30(37)39)17-22(2)43-29/h8-14,17-18H,7,15-16,19-21H2,1-6H3
InChIKeyPIVIBAWPEWMUGA-UHFFFAOYSA-N
XLogP4.50
TPSA101.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.71
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (CID 50991644) is 1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4oc(C)cc4c3=O)Cc3cccnc3COC)ccc21.
What is the InChIKey of 1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is PIVIBAWPEWMUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O5/c1-7-38-27-11-10-23(18-28(27)35(5)31(40)33(3,4)32(38)41)19-36(20-24-9-8-13-34-26(24)21-42-6)15-16-37-14-12-29-25(30(37)39)17-22(2)43-29/h8-14,17-18H,7,15-16,19-21H2,1-6H3.
What are the key properties of 1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 585.71 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 50991644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).