2-[cyano-[2-[2-[ethyl-(2-hydroxy-3-quinolin-5-yloxypropyl)amino]ethyl-methylamino]acetyl]amino]-N-(1,7-diphenylheptan-4-yl)acetamide

C41H52N6O4 — CID 142137817

IUPAC2-[cyano-[2-[2-[ethyl-(2-hydroxy-3-quinolin-5-yloxypropyl)amino]ethyl-methylamino]acetyl]amino]-N-(1,7-diphenylheptan-4-yl)acetamide
SMILESCCN(CCN(C)CC(=O)N(C#N)CC(=O)NC(CCCc1ccccc1)CCCc1ccccc1)CC(O)COc1cccc2ncccc12
InChIInChI=1S/C41H52N6O4/c1-3-46(28-36(48)31-51-39-24-12-23-38-37(39)22-13-25-43-38)27-26-45(2)30-41(50)47(32-42)29-40(49)44-35(20-10-18-33-14-6-4-7-15-33)21-11-19-34-16-8-5-9-17-34/h4-9,12-17,22-25,35-36,48H,3,10-11,18-21,26-31H2,1-2H3,(H,44,49)
InChIKeyMQEXBGRQWOROTD-UHFFFAOYSA-N
MW692.91 g/mol
LogP5.07
Rot. Bonds22

About 2-[cyano-[2-[2-[ethyl-(2-hydroxy-3-quinolin-5-yloxypropyl)amino]ethyl-methylamino]acetyl]amino]-N-(1,7-diphenylheptan-4-yl)acetamide

2-[cyano-[2-[2-[ethyl-(2-hydroxy-3-quinolin-5-yloxypropyl)amino]ethyl-methylamino]acetyl]amino]-N-(1,7-diphenylheptan-4-yl)acetamide (PubChem CID 142137817) has the molecular formula C41H52N6O4 and a molecular weight of 692.91 g/mol. Its IUPAC name is 2-[cyano-[2-[2-[ethyl-(2-hydroxy-3-quinolin-5-yloxypropyl)amino]ethyl-methylamino]acetyl]amino]-N-(1,7-diphenylheptan-4-yl)acetamide.

Molecular Properties

Compound Name2-[cyano-[2-[2-[ethyl-(2-hydroxy-3-quinolin-5-yloxypropyl)amino]ethyl-methylamino]acetyl]amino]-N-(1,7-diphenylheptan-4-yl)acetamide
PubChem CID142137817
Molecular FormulaC41H52N6O4
Molecular Weight692.91 g/mol
Exact Mass692.41
IUPAC Name2-[cyano-[2-[2-[ethyl-(2-hydroxy-3-quinolin-5-yloxypropyl)amino]ethyl-methylamino]acetyl]amino]-N-(1,7-diphenylheptan-4-yl)acetamide
SMILESCCN(CCN(C)CC(=O)N(C#N)CC(=O)NC(CCCc1ccccc1)CCCc1ccccc1)CC(O)COc1cccc2ncccc12
InChIInChI=1S/C41H52N6O4/c1-3-46(28-36(48)31-51-39-24-12-23-38-37(39)22-13-25-43-38)27-26-45(2)30-41(50)47(32-42)29-40(49)44-35(20-10-18-33-14-6-4-7-15-33)21-11-19-34-16-8-5-9-17-34/h4-9,12-17,22-25,35-36,48H,3,10-11,18-21,26-31H2,1-2H3,(H,44,49)
InChIKeyMQEXBGRQWOROTD-UHFFFAOYSA-N
XLogP5.07
TPSA122.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.91
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[cyano-[2-[2-[ethyl-(2-hydroxy-3-quinolin-5-yloxypropyl)amino]ethyl-methylamino]acetyl]amino]-N-(1,7-diphenylheptan-4-yl)acetamide?
The IUPAC name of 2-[cyano-[2-[2-[ethyl-(2-hydroxy-3-quinolin-5-yloxypropyl)amino]ethyl-methylamino]acetyl]amino]-N-(1,7-diphenylheptan-4-yl)acetamide (CID 142137817) is 2-[cyano-[2-[2-[ethyl-(2-hydroxy-3-quinolin-5-yloxypropyl)amino]ethyl-methylamino]acetyl]amino]-N-(1,7-diphenylheptan-4-yl)acetamide.
What is the SMILES notation for 2-[cyano-[2-[2-[ethyl-(2-hydroxy-3-quinolin-5-yloxypropyl)amino]ethyl-methylamino]acetyl]amino]-N-(1,7-diphenylheptan-4-yl)acetamide?
The canonical SMILES for 2-[cyano-[2-[2-[ethyl-(2-hydroxy-3-quinolin-5-yloxypropyl)amino]ethyl-methylamino]acetyl]amino]-N-(1,7-diphenylheptan-4-yl)acetamide is CCN(CCN(C)CC(=O)N(C#N)CC(=O)NC(CCCc1ccccc1)CCCc1ccccc1)CC(O)COc1cccc2ncccc12.
What is the InChIKey of 2-[cyano-[2-[2-[ethyl-(2-hydroxy-3-quinolin-5-yloxypropyl)amino]ethyl-methylamino]acetyl]amino]-N-(1,7-diphenylheptan-4-yl)acetamide?
The InChIKey is MQEXBGRQWOROTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N6O4/c1-3-46(28-36(48)31-51-39-24-12-23-38-37(39)22-13-25-43-38)27-26-45(2)30-41(50)47(32-42)29-40(49)44-35(20-10-18-33-14-6-4-7-15-33)21-11-19-34-16-8-5-9-17-34/h4-9,12-17,22-25,35-36,48H,3,10-11,18-21,26-31H2,1-2H3,(H,44,49).
What are the key properties of 2-[cyano-[2-[2-[ethyl-(2-hydroxy-3-quinolin-5-yloxypropyl)amino]ethyl-methylamino]acetyl]amino]-N-(1,7-diphenylheptan-4-yl)acetamide?
2-[cyano-[2-[2-[ethyl-(2-hydroxy-3-quinolin-5-yloxypropyl)amino]ethyl-methylamino]acetyl]amino]-N-(1,7-diphenylheptan-4-yl)acetamide has a molecular weight of 692.91 g/mol, XLogP of 5.07, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyano-[2-[2-[ethyl-(2-hydroxy-3-quinolin-5-yloxypropyl)amino]ethyl-methylamino]acetyl]amino]-N-(1,7-diphenylheptan-4-yl)acetamide is sourced from PubChem (CID 142137817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).