(E,1Z)-4-(2-butoxy-6-methylquinolin-3-yl)-1-[2-(2-butoxy-6-methylquinolin-3-yl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene]but-3-en-2-one

C41H44N4O3 — CID 162679197

IUPAC(E,1Z)-4-(2-butoxy-6-methylquinolin-3-yl)-1-[2-(2-butoxy-6-methylquinolin-3-yl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene]but-3-en-2-one
SMILESCCCCOc1nc2ccc(C)cc2cc1/C=C/C(=O)/C=C1/CC(c2cc3cc(C)ccc3nc2OCCCC)Nc2ccccc2N1
InChIInChI=1S/C41H44N4O3/c1-5-7-19-47-40-29(23-30-21-27(3)13-17-35(30)44-40)15-16-33(46)25-32-26-39(43-38-12-10-9-11-37(38)42-32)34-24-31-22-28(4)14-18-36(31)45-41(34)48-20-8-6-2/h9-18,21-25,39,42-43H,5-8,19-20,26H2,1-4H3/b16-15+,32-25-
InChIKeyAWEPYHMZMYLKCH-OYFJQGDWSA-N
MW640.83 g/mol
LogP9.89
Rot. Bonds12

About (E,1Z)-4-(2-butoxy-6-methylquinolin-3-yl)-1-[2-(2-butoxy-6-methylquinolin-3-yl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene]but-3-en-2-one

(E,1Z)-4-(2-butoxy-6-methylquinolin-3-yl)-1-[2-(2-butoxy-6-methylquinolin-3-yl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene]but-3-en-2-one (PubChem CID 162679197) has the molecular formula C41H44N4O3 and a molecular weight of 640.83 g/mol. Its IUPAC name is (E,1Z)-4-(2-butoxy-6-methylquinolin-3-yl)-1-[2-(2-butoxy-6-methylquinolin-3-yl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene]but-3-en-2-one.

Molecular Properties

Compound Name(E,1Z)-4-(2-butoxy-6-methylquinolin-3-yl)-1-[2-(2-butoxy-6-methylquinolin-3-yl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene]but-3-en-2-one
PubChem CID162679197
Molecular FormulaC41H44N4O3
Molecular Weight640.83 g/mol
Exact Mass640.34
IUPAC Name(E,1Z)-4-(2-butoxy-6-methylquinolin-3-yl)-1-[2-(2-butoxy-6-methylquinolin-3-yl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene]but-3-en-2-one
SMILESCCCCOc1nc2ccc(C)cc2cc1/C=C/C(=O)/C=C1/CC(c2cc3cc(C)ccc3nc2OCCCC)Nc2ccccc2N1
InChIInChI=1S/C41H44N4O3/c1-5-7-19-47-40-29(23-30-21-27(3)13-17-35(30)44-40)15-16-33(46)25-32-26-39(43-38-12-10-9-11-37(38)42-32)34-24-31-22-28(4)14-18-36(31)45-41(34)48-20-8-6-2/h9-18,21-25,39,42-43H,5-8,19-20,26H2,1-4H3/b16-15+,32-25-
InChIKeyAWEPYHMZMYLKCH-OYFJQGDWSA-N
XLogP9.89
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 59.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,1Z)-4-(2-butoxy-6-methylquinolin-3-yl)-1-[2-(2-butoxy-6-methylquinolin-3-yl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene]but-3-en-2-one?
The IUPAC name of (E,1Z)-4-(2-butoxy-6-methylquinolin-3-yl)-1-[2-(2-butoxy-6-methylquinolin-3-yl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene]but-3-en-2-one (CID 162679197) is (E,1Z)-4-(2-butoxy-6-methylquinolin-3-yl)-1-[2-(2-butoxy-6-methylquinolin-3-yl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene]but-3-en-2-one.
What is the SMILES notation for (E,1Z)-4-(2-butoxy-6-methylquinolin-3-yl)-1-[2-(2-butoxy-6-methylquinolin-3-yl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene]but-3-en-2-one?
The canonical SMILES for (E,1Z)-4-(2-butoxy-6-methylquinolin-3-yl)-1-[2-(2-butoxy-6-methylquinolin-3-yl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene]but-3-en-2-one is CCCCOc1nc2ccc(C)cc2cc1/C=C/C(=O)/C=C1/CC(c2cc3cc(C)ccc3nc2OCCCC)Nc2ccccc2N1.
What is the InChIKey of (E,1Z)-4-(2-butoxy-6-methylquinolin-3-yl)-1-[2-(2-butoxy-6-methylquinolin-3-yl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene]but-3-en-2-one?
The InChIKey is AWEPYHMZMYLKCH-OYFJQGDWSA-N. The full InChI is InChI=1S/C41H44N4O3/c1-5-7-19-47-40-29(23-30-21-27(3)13-17-35(30)44-40)15-16-33(46)25-32-26-39(43-38-12-10-9-11-37(38)42-32)34-24-31-22-28(4)14-18-36(31)45-41(34)48-20-8-6-2/h9-18,21-25,39,42-43H,5-8,19-20,26H2,1-4H3/b16-15+,32-25-.
What are the key properties of (E,1Z)-4-(2-butoxy-6-methylquinolin-3-yl)-1-[2-(2-butoxy-6-methylquinolin-3-yl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene]but-3-en-2-one?
(E,1Z)-4-(2-butoxy-6-methylquinolin-3-yl)-1-[2-(2-butoxy-6-methylquinolin-3-yl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene]but-3-en-2-one has a molecular weight of 640.83 g/mol, XLogP of 9.89, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1Z)-4-(2-butoxy-6-methylquinolin-3-yl)-1-[2-(2-butoxy-6-methylquinolin-3-yl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene]but-3-en-2-one is sourced from PubChem (CID 162679197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).