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

C35H39N5O6 — CID 70657177

IUPAC7-[[bis[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]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(CCn3ccc4oc(C)cc4c3=O)CCn3ccc4oc(C)cc4c3=O)ccc21
InChIInChI=1S/C35H39N5O6/c1-7-40-27-9-8-24(20-28(27)36(6)33(43)35(4,5)34(40)44)21-37(14-16-38-12-10-29-25(31(38)41)18-22(2)45-29)15-17-39-13-11-30-26(32(39)42)19-23(3)46-30/h8-13,18-20H,7,14-17,21H2,1-6H3
InChIKeyPLEHOUYOPVCOPP-UHFFFAOYSA-N
MW625.73 g/mol
LogP4.68
Rot. Bonds9

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

7-[[bis[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (PubChem CID 70657177) has the molecular formula C35H39N5O6 and a molecular weight of 625.73 g/mol. Its IUPAC name is 7-[[bis[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-[[bis[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
PubChem CID70657177
Molecular FormulaC35H39N5O6
Molecular Weight625.73 g/mol
Exact Mass625.29
IUPAC Name7-[[bis[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]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(CCn3ccc4oc(C)cc4c3=O)CCn3ccc4oc(C)cc4c3=O)ccc21
InChIInChI=1S/C35H39N5O6/c1-7-40-27-9-8-24(20-28(27)36(6)33(43)35(4,5)34(40)44)21-37(14-16-38-12-10-29-25(31(38)41)18-22(2)45-29)15-17-39-13-11-30-26(32(39)42)19-23(3)46-30/h8-13,18-20H,7,14-17,21H2,1-6H3
InChIKeyPLEHOUYOPVCOPP-UHFFFAOYSA-N
XLogP4.68
TPSA114.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.73
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[[bis[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione with MolForge

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Related Compounds

4-(2,5-Dimethyl-3-furoyl)-2-methyl-1-(3-methylphenyl)piperazine
CID 3418820
1-Ethyl-3,3,5-trimethyl-7-[3-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]propyl]-1,5-benzodiazepine-2,4-dione
CID 50991472
3-{[4-(2,3-dimethylphenyl)piperazino]carbonyl}-5-ethyl-2-methylfuro[3,2-c]pyridin-4(5H)-one
CID 53167322
3-{[4-(2,5-dimethylphenyl)piperazin-1-yl]carbonyl}-5-ethyl-2-methylfuro[3,2-c]pyridin-4(5H)-one
CID 53167324
2-Methyl-3-[4-(3-methylphenyl)piperazine-1-carbonyl]-5-propyl-4H,5H-furo[3,2-C]pyridin-4-one
CID 53167356
5-Ethyl-2-methyl-3-(4-phenylpiperazine-1-carbonyl)-4H,5H-furo[3,2-C]pyridin-4-one
CID 53167342
2-Methyl-3-(4-phenylpiperazine-1-carbonyl)-5-propyl-4H,5H-furo[3,2-C]pyridin-4-one
CID 53167355
3-furyl(5-phenethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl)methanone
CID 91924152
1-Ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione
CID 66960878
1-Ethyl-3,3,5-trimethyl-7-[[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)pyridin-3-yl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione
CID 70656931
1-Ethyl-7-[[(5-fluoro-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 70657082
1-Ethyl-7-[[(3-fluoro-4-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 70657124

Frequently Asked Questions

What is the IUPAC name of 7-[[bis[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-[[bis[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (CID 70657177) is 7-[[bis[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-[[bis[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-[[bis[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]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(CCn3ccc4oc(C)cc4c3=O)CCn3ccc4oc(C)cc4c3=O)ccc21.
What is the InChIKey of 7-[[bis[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is PLEHOUYOPVCOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O6/c1-7-40-27-9-8-24(20-28(27)36(6)33(43)35(4,5)34(40)44)21-37(14-16-38-12-10-29-25(31(38)41)18-22(2)45-29)15-17-39-13-11-30-26(32(39)42)19-23(3)46-30/h8-13,18-20H,7,14-17,21H2,1-6H3.
What are the key properties of 7-[[bis[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
7-[[bis[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 625.73 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[bis[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 70657177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).