2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide

C32H42N4O3 — CID 59817890

IUPAC2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1C(=O)NC1CCN(C)CC1
InChIInChI=1S/C32H42N4O3/c1-4-21(5-2)29-31(38)34-28(25-18-22-10-6-7-11-23(22)19-25)32(39)36(29)20-24-12-8-9-13-27(24)30(37)33-26-14-16-35(3)17-15-26/h6-13,21,25-26,28-29H,4-5,14-20H2,1-3H3,(H,33,37)(H,34,38)/t28-,29-/m1/s1
InChIKeyHTFMBKZXBPPRBA-FQLXRVMXSA-N
MW530.71 g/mol
LogP3.56
Rot. Bonds8

About 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide

2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 59817890) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID59817890
Molecular FormulaC32H42N4O3
Molecular Weight530.71 g/mol
Exact Mass530.33
IUPAC Name2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1C(=O)NC1CCN(C)CC1
InChIInChI=1S/C32H42N4O3/c1-4-21(5-2)29-31(38)34-28(25-18-22-10-6-7-11-23(22)19-25)32(39)36(29)20-24-12-8-9-13-27(24)30(37)33-26-14-16-35(3)17-15-26/h6-13,21,25-26,28-29H,4-5,14-20H2,1-3H3,(H,33,37)(H,34,38)/t28-,29-/m1/s1
InChIKeyHTFMBKZXBPPRBA-FQLXRVMXSA-N
XLogP3.56
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.71
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Related Compounds

Nvp-dky709
CID 137519326
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-ylacetamide
CID 6918854
(2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-isobutyl-2,5-dioxopiperazin-1-yl]-N,N-dimethylethanamide
CID 11465834
(3R,6R)-1-[(1R)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
CID 11569527
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetamide
CID 11590596
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-methylacetamide
CID 11662784
2-[2-(4-Phenylpiperidin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
CID 24771951
(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride
CID 45263511
(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride
CID 45263512
(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride
CID 45263515
(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride
CID 45263516
(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride
CID 45265877

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide (CID 59817890) is 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide is CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1C(=O)NC1CCN(C)CC1.
What is the InChIKey of 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is HTFMBKZXBPPRBA-FQLXRVMXSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-4-21(5-2)29-31(38)34-28(25-18-22-10-6-7-11-23(22)19-25)32(39)36(29)20-24-12-8-9-13-27(24)30(37)33-26-14-16-35(3)17-15-26/h6-13,21,25-26,28-29H,4-5,14-20H2,1-3H3,(H,33,37)(H,34,38)/t28-,29-/m1/s1.
What are the key properties of 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide?
2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 530.71 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 59817890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).