[1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamic acid

C21H33N5O3 — CID 139347387

IUPAC[1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamic acid
SMILESCCCN1CCC(CC(NC(=O)O)C(=O)N2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C21H33N5O3/c1-2-9-24-10-5-17(6-11-24)16-19(23-21(28)29)20(27)26-14-12-25(13-15-26)18-3-7-22-8-4-18/h3-4,7-8,17,19,23H,2,5-6,9-16H2,1H3,(H,28,29)
InChIKeyKRRYRGCBSFAUQP-UHFFFAOYSA-N
MW403.53 g/mol
LogP1.88
Rot. Bonds7

About [1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamic acid

[1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamic acid (PubChem CID 139347387) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is [1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamic acid
PubChem CID139347387
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Name[1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamic acid
SMILESCCCN1CCC(CC(NC(=O)O)C(=O)N2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C21H33N5O3/c1-2-9-24-10-5-17(6-11-24)16-19(23-21(28)29)20(27)26-14-12-25(13-15-26)18-3-7-22-8-4-18/h3-4,7-8,17,19,23H,2,5-6,9-16H2,1H3,(H,28,29)
InChIKeyKRRYRGCBSFAUQP-UHFFFAOYSA-N
XLogP1.88
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamic acid with MolForge

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Related Compounds

benzyl N-[(2S)-1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamate
CID 140783806
(2S)-2-amino-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 129072550
(2S)-2-methyl-3-(1-methylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 129094175
1-[4-[(2S)-2-amino-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]pentan-1-one
CID 129086287
[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamic acid
CID 139879358
ethyl 2-(butylsulfonylamino)-3-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]propanoate
CID 18918596
2-methyl-4-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]butanoic acid;dihydrochloride
CID 174366852
2-(butylsulfonylamino)-2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid
CID 70189907
N-hexan-3-yl-4-pyridin-4-ylpiperazine-1-carboxamide
CID 122562374
N-(1-propylpiperidin-4-yl)pyridine-4-carboxamide
CID 17249951
2-[1-[3-(4-pyridin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]acetic acid
CID 21462820
cyclopropyl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 110868344

Frequently Asked Questions

What is the IUPAC name of [1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamic acid?
The IUPAC name of [1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamic acid (CID 139347387) is [1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamic acid.
What is the SMILES notation for [1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamic acid?
The canonical SMILES for [1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamic acid is CCCN1CCC(CC(NC(=O)O)C(=O)N2CCN(c3ccncc3)CC2)CC1.
What is the InChIKey of [1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamic acid?
The InChIKey is KRRYRGCBSFAUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-2-9-24-10-5-17(6-11-24)16-19(23-21(28)29)20(27)26-14-12-25(13-15-26)18-3-7-22-8-4-18/h3-4,7-8,17,19,23H,2,5-6,9-16H2,1H3,(H,28,29).
What are the key properties of [1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamic acid?
[1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamic acid has a molecular weight of 403.53 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamic acid is sourced from PubChem (CID 139347387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).