(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-quinolin-6-ylacetamide

C31H36N4O3 — CID 68845095

IUPAC(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-quinolin-6-ylacetamide
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc2ncccc2c1
InChIInChI=1S/C31H36N4O3/c1-18(2)14-26-29(36)34-27(24-15-20-8-5-6-9-21(20)16-24)31(38)35(26)28(30(37)33-19(3)4)23-11-12-25-22(17-23)10-7-13-32-25/h5-13,17-19,24,26-28H,14-16H2,1-4H3,(H,33,37)(H,34,36)/t26-,27-,28-/m1/s1
InChIKeySFYSUAMVQUIUIB-JCYYIGJDSA-N
MW512.65 g/mol
LogP3.96
Rot. Bonds7

About (2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-quinolin-6-ylacetamide

(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-quinolin-6-ylacetamide (PubChem CID 68845095) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is (2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-quinolin-6-ylacetamide.

Molecular Properties

Compound Name(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-quinolin-6-ylacetamide
PubChem CID68845095
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC Name(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-quinolin-6-ylacetamide
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc2ncccc2c1
InChIInChI=1S/C31H36N4O3/c1-18(2)14-26-29(36)34-27(24-15-20-8-5-6-9-21(20)16-24)31(38)35(26)28(30(37)33-19(3)4)23-11-12-25-22(17-23)10-7-13-32-25/h5-13,17-19,24,26-28H,14-16H2,1-4H3,(H,33,37)(H,34,36)/t26-,27-,28-/m1/s1
InChIKeySFYSUAMVQUIUIB-JCYYIGJDSA-N
XLogP3.96
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-quinolin-6-ylacetamide with MolForge

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Launch Full Analysis

Related Compounds

((2R,4S)-2-Benzyl-4-((quinolin-4-ylmethyl)amino)piperidin-1-yl)(3,5-dimethylphenyl)methanone
CID 9869033
(S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide
CID 5326914
(2S)-8-oxo-2-[3-(piperidin-1-yl)propanamido]-N-(quinolin-3-yl)nonanamide
CID 25023792
N,N-diethyl-4-(1-piperazinyl(8-quinolinyl)methyl)benzamide
CID 9801260
(2R)-2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-N,N-dimethyl-2-(6-methyl-3-pyridinyl)acetamide
CID 11547430
(2R)-2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-2-(2,6-dimethyl-3-pyridinyl)-N,N-dimethylacetamide
CID 11554957
(2R)-2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1-ethylpropyl)-2,5-dioxo-1-piperazinyl]-N-methyl-2-(6-methyl-3-pyridinyl)ethanamide
CID 11576272
(2R)-2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-2-(4,6-dimethyl-3-pyridinyl)-N,N-dimethylacetamide
CID 11605341
(2R)-2-{(3R,6R)-3-(2,3-Dihydro-1H-inden-2-yl)-6-[(1S)-1-methylpropyl]-2,5-dioxo-1-piperazinyl}-2-(4,6-dimethyl-3-pyridinyl)-N-methylethanamide
CID 11669836
(2R)-2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-2-(2,6-dimethyl-3-pyridinyl)-N-methylacetamide
CID 11691437
(2R)-2-{(3R,6R)-3-(2,3-Dihydro-1H-inden-2-yl)-6-[(1S)-1-methylpropyl]-2,5-dioxo-1-piperazinyl}-2-(2,6-dimethyl-3-pyridinyl)-N-methylethanamide
CID 11705315
(2R)-2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-2-(2,6-dimethyl-3-pyridinyl)-N,N-dimethylacetamide
CID 11719871

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-quinolin-6-ylacetamide?
The IUPAC name of (2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-quinolin-6-ylacetamide (CID 68845095) is (2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-quinolin-6-ylacetamide.
What is the SMILES notation for (2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-quinolin-6-ylacetamide?
The canonical SMILES for (2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-quinolin-6-ylacetamide is CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc2ncccc2c1.
What is the InChIKey of (2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-quinolin-6-ylacetamide?
The InChIKey is SFYSUAMVQUIUIB-JCYYIGJDSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-18(2)14-26-29(36)34-27(24-15-20-8-5-6-9-21(20)16-24)31(38)35(26)28(30(37)33-19(3)4)23-11-12-25-22(17-23)10-7-13-32-25/h5-13,17-19,24,26-28H,14-16H2,1-4H3,(H,33,37)(H,34,36)/t26-,27-,28-/m1/s1.
What are the key properties of (2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-quinolin-6-ylacetamide?
(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-quinolin-6-ylacetamide has a molecular weight of 512.65 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-quinolin-6-ylacetamide is sourced from PubChem (CID 68845095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).