2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate

C22H31ClN4O4 — CID 25312874

IUPAC2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate
SMILESCC(=O)N1CCC[NH+](CC[C@H]2CN(C(=O)c3ccnc(Cl)c3)CC[C@H]2CC(=O)[O-])CC1
InChIInChI=1S/C22H31ClN4O4/c1-16(28)26-8-2-7-25(11-12-26)9-4-19-15-27(10-5-17(19)14-21(29)30)22(31)18-3-6-24-20(23)13-18/h3,6,13,17,19H,2,4-5,7-12,14-15H2,1H3,(H,29,30)/t17-,19-/m0/s1
InChIKeyAESKMZLXPSQNTD-HKUYNNGSSA-N
MW450.97 g/mol
LogP-0.52
Rot. Bonds6

About 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate

2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate (PubChem CID 25312874) has the molecular formula C22H31ClN4O4 and a molecular weight of 450.97 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate
PubChem CID25312874
Molecular FormulaC22H31ClN4O4
Molecular Weight450.97 g/mol
Exact Mass450.20
IUPAC Name2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate
SMILESCC(=O)N1CCC[NH+](CC[C@H]2CN(C(=O)c3ccnc(Cl)c3)CC[C@H]2CC(=O)[O-])CC1
InChIInChI=1S/C22H31ClN4O4/c1-16(28)26-8-2-7-25(11-12-26)9-4-19-15-27(10-5-17(19)14-21(29)30)22(31)18-3-6-24-20(23)13-18/h3,6,13,17,19H,2,4-5,7-12,14-15H2,1H3,(H,29,30)/t17-,19-/m0/s1
InChIKeyAESKMZLXPSQNTD-HKUYNNGSSA-N
XLogP-0.52
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate
CID 28959673
2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate
CID 25313351
2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N,N-diethylacetamide
CID 163072541
1-[2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetyl]piperidine-4-carboxamide
CID 162874755
2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-prop-2-enylacetamide
CID 162812191
2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 162813516
azetidin-1-yl-(2-chloro-4-pyridinyl)methanone
CID 58113908
(2-chloro-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 63091284
2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-(naphthalen-1-ylmethyl)acetamide
CID 11942993
2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetate
CID 28959966
2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 163062847
(2-chloro-4-pyridinyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 103857585

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate?
The IUPAC name of 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate (CID 25312874) is 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate.
What is the SMILES notation for 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate?
The canonical SMILES for 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate is CC(=O)N1CCC[NH+](CC[C@H]2CN(C(=O)c3ccnc(Cl)c3)CC[C@H]2CC(=O)[O-])CC1.
What is the InChIKey of 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate?
The InChIKey is AESKMZLXPSQNTD-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H31ClN4O4/c1-16(28)26-8-2-7-25(11-12-26)9-4-19-15-27(10-5-17(19)14-21(29)30)22(31)18-3-6-24-20(23)13-18/h3,6,13,17,19H,2,4-5,7-12,14-15H2,1H3,(H,29,30)/t17-,19-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate?
2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate has a molecular weight of 450.97 g/mol, XLogP of -0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate is sourced from PubChem (CID 25312874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).