1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-oxo-2-phenylfuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride

C38H43Cl2N5O5 — CID 68674529

IUPAC1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-oxo-2-phenylfuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNCc3ccnc(CCn4ccc5oc(-c6ccccc6)cc5c4=O)c3)ccc21.Cl.Cl
InChIInChI=1S/C38H41N5O5.2ClH/c1-5-43-31-13-12-29(23-32(31)41(4)36(45)38(2,3)37(43)46)47-21-9-17-39-25-26-14-18-40-28(22-26)15-19-42-20-16-33-30(35(42)44)24-34(48-33)27-10-7-6-8-11-27;;/h6-8,10-14,16,18,20,22-24,39H,5,9,15,17,19,21,25H2,1-4H3;2*1H
InChIKeyYBWSADZOSNZJQX-UHFFFAOYSA-N
MW720.70 g/mol
LogP6.66
Rot. Bonds12

About 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-oxo-2-phenylfuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride

1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-oxo-2-phenylfuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride (PubChem CID 68674529) has the molecular formula C38H43Cl2N5O5 and a molecular weight of 720.70 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-oxo-2-phenylfuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride.

Molecular Properties

Compound Name1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-oxo-2-phenylfuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride
PubChem CID68674529
Molecular FormulaC38H43Cl2N5O5
Molecular Weight720.70 g/mol
Exact Mass719.26
IUPAC Name1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-oxo-2-phenylfuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNCc3ccnc(CCn4ccc5oc(-c6ccccc6)cc5c4=O)c3)ccc21.Cl.Cl
InChIInChI=1S/C38H41N5O5.2ClH/c1-5-43-31-13-12-29(23-32(31)41(4)36(45)38(2,3)37(43)46)47-21-9-17-39-25-26-14-18-40-28(22-26)15-19-42-20-16-33-30(35(42)44)24-34(48-33)27-10-7-6-8-11-27;;/h6-8,10-14,16,18,20,22-24,39H,5,9,15,17,19,21,25H2,1-4H3;2*1H
InChIKeyYBWSADZOSNZJQX-UHFFFAOYSA-N
XLogP6.66
TPSA109.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.70
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[[2-[2-(4-oxo-2-phenylfuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-oxo-2-phenylfuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride (CID 68674529) is 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-oxo-2-phenylfuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride.
What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-oxo-2-phenylfuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-oxo-2-phenylfuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNCc3ccnc(CCn4ccc5oc(-c6ccccc6)cc5c4=O)c3)ccc21.Cl.Cl.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-oxo-2-phenylfuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The InChIKey is YBWSADZOSNZJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N5O5.2ClH/c1-5-43-31-13-12-29(23-32(31)41(4)36(45)38(2,3)37(43)46)47-21-9-17-39-25-26-14-18-40-28(22-26)15-19-42-20-16-33-30(35(42)44)24-34(48-33)27-10-7-6-8-11-27;;/h6-8,10-14,16,18,20,22-24,39H,5,9,15,17,19,21,25H2,1-4H3;2*1H.
What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-oxo-2-phenylfuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-oxo-2-phenylfuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride has a molecular weight of 720.70 g/mol, XLogP of 6.66, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-oxo-2-phenylfuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride is sourced from PubChem (CID 68674529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).