N-(1,7-diphenylheptan-4-yl)-2-[4-[(2R)-2-ethoxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]acetamide

C39H50N4O3 — CID 142137863

IUPACN-(1,7-diphenylheptan-4-yl)-2-[4-[(2R)-2-ethoxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]acetamide
SMILESCCO[C@@H](COc1cccc2ncccc12)CN1CCN(CC(=O)NC(CCCc2ccccc2)CCCc2ccccc2)CC1
InChIInChI=1S/C39H50N4O3/c1-2-45-35(31-46-38-23-11-22-37-36(38)21-12-24-40-37)29-42-25-27-43(28-26-42)30-39(44)41-34(19-9-17-32-13-5-3-6-14-32)20-10-18-33-15-7-4-8-16-33/h3-8,11-16,21-24,34-35H,2,9-10,17-20,25-31H2,1H3,(H,41,44)/t35-/m1/s1
InChIKeyXCRKMCGTKUPXJX-PGUFJCEWSA-N
MW622.85 g/mol
LogP6.17
Rot. Bonds18

About N-(1,7-diphenylheptan-4-yl)-2-[4-[(2R)-2-ethoxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]acetamide

N-(1,7-diphenylheptan-4-yl)-2-[4-[(2R)-2-ethoxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]acetamide (PubChem CID 142137863) has the molecular formula C39H50N4O3 and a molecular weight of 622.85 g/mol. Its IUPAC name is N-(1,7-diphenylheptan-4-yl)-2-[4-[(2R)-2-ethoxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,7-diphenylheptan-4-yl)-2-[4-[(2R)-2-ethoxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]acetamide
PubChem CID142137863
Molecular FormulaC39H50N4O3
Molecular Weight622.85 g/mol
Exact Mass622.39
IUPAC NameN-(1,7-diphenylheptan-4-yl)-2-[4-[(2R)-2-ethoxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]acetamide
SMILESCCO[C@@H](COc1cccc2ncccc12)CN1CCN(CC(=O)NC(CCCc2ccccc2)CCCc2ccccc2)CC1
InChIInChI=1S/C39H50N4O3/c1-2-45-35(31-46-38-23-11-22-37-36(38)21-12-24-40-37)29-42-25-27-43(28-26-42)30-39(44)41-34(19-9-17-32-13-5-3-6-14-32)20-10-18-33-15-7-4-8-16-33/h3-8,11-16,21-24,34-35H,2,9-10,17-20,25-31H2,1H3,(H,41,44)/t35-/m1/s1
InChIKeyXCRKMCGTKUPXJX-PGUFJCEWSA-N
XLogP6.17
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.85
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,7-diphenylheptan-4-yl)-3-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-3-oxopropanamide
CID 20622404
N-(1,7-diphenylheptan-4-yl)-1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidine-4-carboxamide
CID 12020252
4-[[2-[4-[(2R)-2-methoxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]acetyl]amino]-N-[1-(5-methylcyclohexa-1,3-dien-1-yl)-7-phenylheptan-4-yl]cyclohexane-1-carboxamide
CID 142137858
N-(1,7-diphenylheptan-4-yl)-2-[1-(3-quinolin-5-yloxypropyl)piperidin-4-yl]acetamide
CID 142138134
N-(1,7-diphenylheptan-4-yl)-4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(6-phenylhexanoyl)piperazine-2-carboxamide
CID 59912221
N-(1,7-diphenylheptan-4-yl)-4-[(2S)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(3-pyridin-3-ylpropanoyl)piperazine-2-carboxamide
CID 10212289
N-(1,7-diphenylheptan-4-yl)-2-[1-(2-hydroxy-3-quinolin-5-yloxypropyl)piperidin-4-yl]acetamide;N-(1,7-diphenylheptan-4-yl)-2-piperidin-4-ylacetamide;methane;5-(oxiran-2-ylmethoxy)quinoline
CID 159398368
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
N-(1,7-diphenylheptan-4-yl)-1-[1-(2-hydroxy-3-quinolin-5-yloxypropyl)piperidine-2-carbonyl]piperidine-4-carboxamide
CID 23531927
1-(2-hydroxy-3-quinolin-5-yloxypropyl)piperidine-4-carboxylic acid
CID 18727458
4-phenyl-1-quinolin-5-ylbutan-1-ol
CID 105091341
N-[[1-(2-hydroxy-3-quinolin-5-yloxypropyl)piperidin-4-yl]methyl]-5-phenyl-2-(3-phenylpropyl)pentanamide;methane;5-[2-[(2S)-oxiran-2-yl]ethyl]quinoline;5-phenyl-2-(3-phenylpropyl)-N-(piperidin-4-ylmethyl)pentanamide
CID 161273194

Frequently Asked Questions

What is the IUPAC name of N-(1,7-diphenylheptan-4-yl)-2-[4-[(2R)-2-ethoxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(1,7-diphenylheptan-4-yl)-2-[4-[(2R)-2-ethoxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]acetamide (CID 142137863) is N-(1,7-diphenylheptan-4-yl)-2-[4-[(2R)-2-ethoxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(1,7-diphenylheptan-4-yl)-2-[4-[(2R)-2-ethoxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(1,7-diphenylheptan-4-yl)-2-[4-[(2R)-2-ethoxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]acetamide is CCO[C@@H](COc1cccc2ncccc12)CN1CCN(CC(=O)NC(CCCc2ccccc2)CCCc2ccccc2)CC1.
What is the InChIKey of N-(1,7-diphenylheptan-4-yl)-2-[4-[(2R)-2-ethoxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]acetamide?
The InChIKey is XCRKMCGTKUPXJX-PGUFJCEWSA-N. The full InChI is InChI=1S/C39H50N4O3/c1-2-45-35(31-46-38-23-11-22-37-36(38)21-12-24-40-37)29-42-25-27-43(28-26-42)30-39(44)41-34(19-9-17-32-13-5-3-6-14-32)20-10-18-33-15-7-4-8-16-33/h3-8,11-16,21-24,34-35H,2,9-10,17-20,25-31H2,1H3,(H,41,44)/t35-/m1/s1.
What are the key properties of N-(1,7-diphenylheptan-4-yl)-2-[4-[(2R)-2-ethoxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]acetamide?
N-(1,7-diphenylheptan-4-yl)-2-[4-[(2R)-2-ethoxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]acetamide has a molecular weight of 622.85 g/mol, XLogP of 6.17, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,7-diphenylheptan-4-yl)-2-[4-[(2R)-2-ethoxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 142137863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).