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

C32H39Cl2N5O4 — CID 50991740

IUPAC1-ethyl-3,3,5-trimethyl-7-[2-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCN(CCn3ccc4occc4c3=O)Cc3cccnc3C)ccc21.Cl.Cl
InChIInChI=1S/C32H37N5O4.2ClH/c1-6-37-26-10-9-23(20-27(26)34(5)30(39)32(3,4)31(37)40)11-15-35(21-24-8-7-14-33-22(24)2)17-18-36-16-12-28-25(29(36)38)13-19-41-28;;/h7-10,12-14,16,19-20H,6,11,15,17-18,21H2,1-5H3;2*1H
InChIKeyJMBXCBLUFALXFQ-UHFFFAOYSA-N
MW628.60 g/mol
LogP5.24
Rot. Bonds9

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

1-ethyl-3,3,5-trimethyl-7-[2-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride (PubChem CID 50991740) has the molecular formula C32H39Cl2N5O4 and a molecular weight of 628.60 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[2-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride.

Molecular Properties

Compound Name1-ethyl-3,3,5-trimethyl-7-[2-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride
PubChem CID50991740
Molecular FormulaC32H39Cl2N5O4
Molecular Weight628.60 g/mol
Exact Mass627.24
IUPAC Name1-ethyl-3,3,5-trimethyl-7-[2-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCN(CCn3ccc4occc4c3=O)Cc3cccnc3C)ccc21.Cl.Cl
InChIInChI=1S/C32H37N5O4.2ClH/c1-6-37-26-10-9-23(20-27(26)34(5)30(39)32(3,4)31(37)40)11-15-35(21-24-8-7-14-33-22(24)2)17-18-36-16-12-28-25(29(36)38)13-19-41-28;;/h7-10,12-14,16,19-20H,6,11,15,17-18,21H2,1-5H3;2*1H
InChIKeyJMBXCBLUFALXFQ-UHFFFAOYSA-N
XLogP5.24
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.60
LogP ≤ 55.24
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 1-ethyl-3,3,5-trimethyl-7-[2-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[2-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride (CID 50991740) is 1-ethyl-3,3,5-trimethyl-7-[2-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride.
What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[2-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[2-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCN(CCn3ccc4occc4c3=O)Cc3cccnc3C)ccc21.Cl.Cl.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[2-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The InChIKey is JMBXCBLUFALXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O4.2ClH/c1-6-37-26-10-9-23(20-27(26)34(5)30(39)32(3,4)31(37)40)11-15-35(21-24-8-7-14-33-22(24)2)17-18-36-16-12-28-25(29(36)38)13-19-41-28;;/h7-10,12-14,16,19-20H,6,11,15,17-18,21H2,1-5H3;2*1H.
What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[2-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
1-ethyl-3,3,5-trimethyl-7-[2-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride has a molecular weight of 628.60 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3,5-trimethyl-7-[2-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride is sourced from PubChem (CID 50991740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).