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

C33H38ClN5O5 — CID 68674269

IUPAC7-[3-[(5-chloro-2-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4oc(C)cc4c3=O)Cc3ccc(Cl)cn3)ccc21
InChIInChI=1S/C33H38ClN5O5/c1-6-39-27-11-10-25(19-28(27)36(5)31(41)33(3,4)32(39)42)43-17-7-13-37(21-24-9-8-23(34)20-35-24)15-16-38-14-12-29-26(30(38)40)18-22(2)44-29/h8-12,14,18-20H,6-7,13,15-17,21H2,1-5H3
InChIKeyYXKQGPUWYJVYQX-UHFFFAOYSA-N
MW620.15 g/mol
LogP5.28
Rot. Bonds11

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

7-[3-[(5-chloro-2-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (PubChem CID 68674269) has the molecular formula C33H38ClN5O5 and a molecular weight of 620.15 g/mol. Its IUPAC name is 7-[3-[(5-chloro-2-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-[3-[(5-chloro-2-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
PubChem CID68674269
Molecular FormulaC33H38ClN5O5
Molecular Weight620.15 g/mol
Exact Mass619.26
IUPAC Name7-[3-[(5-chloro-2-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4oc(C)cc4c3=O)Cc3ccc(Cl)cn3)ccc21
InChIInChI=1S/C33H38ClN5O5/c1-6-39-27-11-10-25(19-28(27)36(5)31(41)33(3,4)32(39)42)43-17-7-13-37(21-24-9-8-23(34)20-35-24)15-16-38-14-12-29-26(30(38)40)18-22(2)44-29/h8-12,14,18-20H,6-7,13,15-17,21H2,1-5H3
InChIKeyYXKQGPUWYJVYQX-UHFFFAOYSA-N
XLogP5.28
TPSA101.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.15
LogP ≤ 55.28
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 7-[3-[(5-chloro-2-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-[3-[(5-chloro-2-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (CID 68674269) is 7-[3-[(5-chloro-2-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-[3-[(5-chloro-2-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-[3-[(5-chloro-2-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4oc(C)cc4c3=O)Cc3ccc(Cl)cn3)ccc21.
What is the InChIKey of 7-[3-[(5-chloro-2-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is YXKQGPUWYJVYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN5O5/c1-6-39-27-11-10-25(19-28(27)36(5)31(41)33(3,4)32(39)42)43-17-7-13-37(21-24-9-8-23(34)20-35-24)15-16-38-14-12-29-26(30(38)40)18-22(2)44-29/h8-12,14,18-20H,6-7,13,15-17,21H2,1-5H3.
What are the key properties of 7-[3-[(5-chloro-2-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
7-[3-[(5-chloro-2-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 620.15 g/mol, XLogP of 5.28, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(5-chloro-2-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 68674269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).