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

C35H45Cl2N5O5 — CID 68675401

IUPAC1-ethyl-7-[3-[(2-ethyl-3-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride
SMILESCCc1ncccc1CN(CCCOc1ccc2c(c1)N(C)C(=O)C(C)(C)C(=O)N2CC)CCn1ccc2oc(C)cc2c1=O.Cl.Cl
InChIInChI=1S/C35H43N5O5.2ClH/c1-7-28-25(11-9-15-36-28)23-38(18-19-39-17-14-31-27(32(39)41)21-24(3)45-31)16-10-20-44-26-12-13-29-30(22-26)37(6)33(42)35(4,5)34(43)40(29)8-2;;/h9,11-15,17,21-22H,7-8,10,16,18-20,23H2,1-6H3;2*1H
InChIKeyVVWNIIZFOUMWTE-UHFFFAOYSA-N
MW686.68 g/mol
LogP6.03
Rot. Bonds12

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

1-ethyl-7-[3-[(2-ethyl-3-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride (PubChem CID 68675401) has the molecular formula C35H45Cl2N5O5 and a molecular weight of 686.68 g/mol. Its IUPAC name is 1-ethyl-7-[3-[(2-ethyl-3-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride.

Molecular Properties

Compound Name1-ethyl-7-[3-[(2-ethyl-3-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride
PubChem CID68675401
Molecular FormulaC35H45Cl2N5O5
Molecular Weight686.68 g/mol
Exact Mass685.28
IUPAC Name1-ethyl-7-[3-[(2-ethyl-3-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride
SMILESCCc1ncccc1CN(CCCOc1ccc2c(c1)N(C)C(=O)C(C)(C)C(=O)N2CC)CCn1ccc2oc(C)cc2c1=O.Cl.Cl
InChIInChI=1S/C35H43N5O5.2ClH/c1-7-28-25(11-9-15-36-28)23-38(18-19-39-17-14-31-27(32(39)41)21-24(3)45-31)16-10-20-44-26-12-13-29-30(22-26)37(6)33(42)35(4,5)34(43)40(29)8-2;;/h9,11-15,17,21-22H,7-8,10,16,18-20,23H2,1-6H3;2*1H
InChIKeyVVWNIIZFOUMWTE-UHFFFAOYSA-N
XLogP6.03
TPSA101.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.68
LogP ≤ 56.03
H-Bond Donors ≤ 50
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-7-[3-[(2-ethyl-3-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The IUPAC name of 1-ethyl-7-[3-[(2-ethyl-3-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride (CID 68675401) is 1-ethyl-7-[3-[(2-ethyl-3-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride.
What is the SMILES notation for 1-ethyl-7-[3-[(2-ethyl-3-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The canonical SMILES for 1-ethyl-7-[3-[(2-ethyl-3-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride is CCc1ncccc1CN(CCCOc1ccc2c(c1)N(C)C(=O)C(C)(C)C(=O)N2CC)CCn1ccc2oc(C)cc2c1=O.Cl.Cl.
What is the InChIKey of 1-ethyl-7-[3-[(2-ethyl-3-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The InChIKey is VVWNIIZFOUMWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O5.2ClH/c1-7-28-25(11-9-15-36-28)23-38(18-19-39-17-14-31-27(32(39)41)21-24(3)45-31)16-10-20-44-26-12-13-29-30(22-26)37(6)33(42)35(4,5)34(43)40(29)8-2;;/h9,11-15,17,21-22H,7-8,10,16,18-20,23H2,1-6H3;2*1H.
What are the key properties of 1-ethyl-7-[3-[(2-ethyl-3-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride?
1-ethyl-7-[3-[(2-ethyl-3-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride has a molecular weight of 686.68 g/mol, XLogP of 6.03, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-[3-[(2-ethyl-3-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride is sourced from PubChem (CID 68675401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).