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

C33H39N5O4 — CID 66961154

IUPAC7-[[2-(2,7-dimethyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[(4-methyl-3-pyridinyl)methyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3cc(C)c4oc(C)cc4c3=O)Cc3cnccc3C)ccc21
InChIInChI=1S/C33H39N5O4/c1-8-38-27-10-9-24(16-28(27)35(7)31(40)33(5,6)32(38)41)19-36(20-25-17-34-12-11-21(25)2)13-14-37-18-22(3)29-26(30(37)39)15-23(4)42-29/h9-12,15-18H,8,13-14,19-20H2,1-7H3
InChIKeyDCWSPWXXEUTYBQ-UHFFFAOYSA-N
MW569.71 g/mol
LogP4.97
Rot. Bonds8

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

7-[[2-(2,7-dimethyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[(4-methyl-3-pyridinyl)methyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (PubChem CID 66961154) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is 7-[[2-(2,7-dimethyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[(4-methyl-3-pyridinyl)methyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-[[2-(2,7-dimethyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[(4-methyl-3-pyridinyl)methyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
PubChem CID66961154
Molecular FormulaC33H39N5O4
Molecular Weight569.71 g/mol
Exact Mass569.30
IUPAC Name7-[[2-(2,7-dimethyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[(4-methyl-3-pyridinyl)methyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3cc(C)c4oc(C)cc4c3=O)Cc3cnccc3C)ccc21
InChIInChI=1S/C33H39N5O4/c1-8-38-27-10-9-24(16-28(27)35(7)31(40)33(5,6)32(38)41)19-36(20-25-17-34-12-11-21(25)2)13-14-37-18-22(3)29-26(30(37)39)15-23(4)42-29/h9-12,15-18H,8,13-14,19-20H2,1-7H3
InChIKeyDCWSPWXXEUTYBQ-UHFFFAOYSA-N
XLogP4.97
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.71
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2,7-dimethyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[(4-methyl-3-pyridinyl)methyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-[[2-(2,7-dimethyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[(4-methyl-3-pyridinyl)methyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (CID 66961154) is 7-[[2-(2,7-dimethyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[(4-methyl-3-pyridinyl)methyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-[[2-(2,7-dimethyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[(4-methyl-3-pyridinyl)methyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-[[2-(2,7-dimethyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[(4-methyl-3-pyridinyl)methyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3cc(C)c4oc(C)cc4c3=O)Cc3cnccc3C)ccc21.
What is the InChIKey of 7-[[2-(2,7-dimethyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[(4-methyl-3-pyridinyl)methyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is DCWSPWXXEUTYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-8-38-27-10-9-24(16-28(27)35(7)31(40)33(5,6)32(38)41)19-36(20-25-17-34-12-11-21(25)2)13-14-37-18-22(3)29-26(30(37)39)15-23(4)42-29/h9-12,15-18H,8,13-14,19-20H2,1-7H3.
What are the key properties of 7-[[2-(2,7-dimethyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[(4-methyl-3-pyridinyl)methyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
7-[[2-(2,7-dimethyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[(4-methyl-3-pyridinyl)methyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 569.71 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(2,7-dimethyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[(4-methyl-3-pyridinyl)methyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 66961154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).