1,3,3,5-tetramethyl-7-[3-[[3-(7-oxofuro[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione

C31H35N5O5 — CID 68673823

IUPAC1,3,3,5-tetramethyl-7-[3-[[3-(7-oxofuro[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione
SMILESCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNC(CCn3ccc4ccoc4c3=O)c3ccncc3)ccc21
InChIInChI=1S/C31H35N5O5/c1-31(2)29(38)34(3)25-7-6-23(20-26(25)35(4)30(31)39)40-18-5-13-33-24(21-8-14-32-15-9-21)11-17-36-16-10-22-12-19-41-27(22)28(36)37/h6-10,12,14-16,19-20,24,33H,5,11,13,17-18H2,1-4H3
InChIKeyNDIVKJOCBDXCQR-UHFFFAOYSA-N
MW557.65 g/mol
LogP4.14
Rot. Bonds10

About 1,3,3,5-tetramethyl-7-[3-[[3-(7-oxofuro[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione

1,3,3,5-tetramethyl-7-[3-[[3-(7-oxofuro[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione (PubChem CID 68673823) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is 1,3,3,5-tetramethyl-7-[3-[[3-(7-oxofuro[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1,3,3,5-tetramethyl-7-[3-[[3-(7-oxofuro[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione
PubChem CID68673823
Molecular FormulaC31H35N5O5
Molecular Weight557.65 g/mol
Exact Mass557.26
IUPAC Name1,3,3,5-tetramethyl-7-[3-[[3-(7-oxofuro[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione
SMILESCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNC(CCn3ccc4ccoc4c3=O)c3ccncc3)ccc21
InChIInChI=1S/C31H35N5O5/c1-31(2)29(38)34(3)25-7-6-23(20-26(25)35(4)30(31)39)40-18-5-13-33-24(21-8-14-32-15-9-21)11-17-36-16-10-22-12-19-41-27(22)28(36)37/h6-10,12,14-16,19-20,24,33H,5,11,13,17-18H2,1-4H3
InChIKeyNDIVKJOCBDXCQR-UHFFFAOYSA-N
XLogP4.14
TPSA109.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 54.14
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 1,3,3,5-tetramethyl-7-[3-[[3-(7-oxofuro[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1,3,3,5-tetramethyl-7-[3-[[3-(7-oxofuro[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione (CID 68673823) is 1,3,3,5-tetramethyl-7-[3-[[3-(7-oxofuro[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1,3,3,5-tetramethyl-7-[3-[[3-(7-oxofuro[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1,3,3,5-tetramethyl-7-[3-[[3-(7-oxofuro[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione is CN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNC(CCn3ccc4ccoc4c3=O)c3ccncc3)ccc21.
What is the InChIKey of 1,3,3,5-tetramethyl-7-[3-[[3-(7-oxofuro[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione?
The InChIKey is NDIVKJOCBDXCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-31(2)29(38)34(3)25-7-6-23(20-26(25)35(4)30(31)39)40-18-5-13-33-24(21-8-14-32-15-9-21)11-17-36-16-10-22-12-19-41-27(22)28(36)37/h6-10,12,14-16,19-20,24,33H,5,11,13,17-18H2,1-4H3.
What are the key properties of 1,3,3,5-tetramethyl-7-[3-[[3-(7-oxofuro[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione?
1,3,3,5-tetramethyl-7-[3-[[3-(7-oxofuro[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione has a molecular weight of 557.65 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,5-tetramethyl-7-[3-[[3-(7-oxofuro[2,3-c]pyridin-6-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 68673823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).