N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methyl-4-(2-pyrrolidin-1-ylethoxy)benzamide

C23H34N4O4 — CID 110154639

IUPACN-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methyl-4-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESCN(C(=O)c1ccc(OCCN2CCCC2)cc1)[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O
InChIInChI=1S/C23H34N4O4/c1-25(19-8-9-20(22(19)29)27-13-10-24-21(28)16-27)23(30)17-4-6-18(7-5-17)31-15-14-26-11-2-3-12-26/h4-7,19-20,22,29H,2-3,8-16H2,1H3,(H,24,28)/t19-,20-,22-/m1/s1
InChIKeyYVSQOUZKSFCOLK-KCZVDYSFSA-N
MW430.55 g/mol
LogP0.56
Rot. Bonds7

About N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methyl-4-(2-pyrrolidin-1-ylethoxy)benzamide

N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methyl-4-(2-pyrrolidin-1-ylethoxy)benzamide (PubChem CID 110154639) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methyl-4-(2-pyrrolidin-1-ylethoxy)benzamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methyl-4-(2-pyrrolidin-1-ylethoxy)benzamide
PubChem CID110154639
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC NameN-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methyl-4-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESCN(C(=O)c1ccc(OCCN2CCCC2)cc1)[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O
InChIInChI=1S/C23H34N4O4/c1-25(19-8-9-20(22(19)29)27-13-10-24-21(28)16-27)23(30)17-4-6-18(7-5-17)31-15-14-26-11-2-3-12-26/h4-7,19-20,22,29H,2-3,8-16H2,1H3,(H,24,28)/t19-,20-,22-/m1/s1
InChIKeyYVSQOUZKSFCOLK-KCZVDYSFSA-N
XLogP0.56
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclopentyl]-N-methyl-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110145732
4-[2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzoic acid
CID 65366467
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 175661571
N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-3-phenylpropanamide
CID 110143784
N-[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-N-methyl-3-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110155235
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzoic acid
CID 18678227
2-(3,5-dimethylpyrazol-1-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylacetamide
CID 110127700
4-[2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzenecarbothioamide
CID 63003583
4-[2-(4-ethoxyphenoxy)ethyl]piperazin-2-one
CID 8962129
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methyl-4-(2-pyrrolidin-1-ylethoxy)benzamide?
The IUPAC name of N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methyl-4-(2-pyrrolidin-1-ylethoxy)benzamide (CID 110154639) is N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methyl-4-(2-pyrrolidin-1-ylethoxy)benzamide.
What is the SMILES notation for N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methyl-4-(2-pyrrolidin-1-ylethoxy)benzamide?
The canonical SMILES for N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methyl-4-(2-pyrrolidin-1-ylethoxy)benzamide is CN(C(=O)c1ccc(OCCN2CCCC2)cc1)[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O.
What is the InChIKey of N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methyl-4-(2-pyrrolidin-1-ylethoxy)benzamide?
The InChIKey is YVSQOUZKSFCOLK-KCZVDYSFSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-25(19-8-9-20(22(19)29)27-13-10-24-21(28)16-27)23(30)17-4-6-18(7-5-17)31-15-14-26-11-2-3-12-26/h4-7,19-20,22,29H,2-3,8-16H2,1H3,(H,24,28)/t19-,20-,22-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methyl-4-(2-pyrrolidin-1-ylethoxy)benzamide?
N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methyl-4-(2-pyrrolidin-1-ylethoxy)benzamide has a molecular weight of 430.55 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methyl-4-(2-pyrrolidin-1-ylethoxy)benzamide is sourced from PubChem (CID 110154639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).