1-[2-oxo-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidine-4-carboxylic acid

C23H38N4O4 — CID 142638191

IUPAC1-[2-oxo-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C2CCCC3C2OC(=O)N3C2CCN(C3CCNCC3)CC2)CC1
InChIInChI=1S/C23H38N4O4/c28-22(29)16-6-12-26(13-7-16)19-2-1-3-20-21(19)31-23(30)27(20)18-8-14-25(15-9-18)17-4-10-24-11-5-17/h16-21,24H,1-15H2,(H,28,29)
InChIKeyHFNCSDKONRCGHK-UHFFFAOYSA-N
MW434.58 g/mol
LogP1.74
Rot. Bonds4

About 1-[2-oxo-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidine-4-carboxylic acid

1-[2-oxo-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidine-4-carboxylic acid (PubChem CID 142638191) has the molecular formula C23H38N4O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-[2-oxo-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidine-4-carboxylic acid
PubChem CID142638191
Molecular FormulaC23H38N4O4
Molecular Weight434.58 g/mol
Exact Mass434.29
IUPAC Name1-[2-oxo-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C2CCCC3C2OC(=O)N3C2CCN(C3CCNCC3)CC2)CC1
InChIInChI=1S/C23H38N4O4/c28-22(29)16-6-12-26(13-7-16)19-2-1-3-20-21(19)31-23(30)27(20)18-8-14-25(15-9-18)17-4-10-24-11-5-17/h16-21,24H,1-15H2,(H,28,29)
InChIKeyHFNCSDKONRCGHK-UHFFFAOYSA-N
XLogP1.74
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-oxo-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[1-[2-(cyclohexylamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidine-4-carboxylic acid
CID 70062395
(3aR,7aR)-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 59025410
1-(azetidin-3-yl)piperidine-4-carboxylic acid
CID 146155819
1-(1-cyclopropylpyrrolidin-3-yl)piperidine-4-carboxylic acid
CID 65056040
1-[2-[2-oxo-3-(1-pyridin-4-ylpiperidin-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-6-yl]ethyl]piperidine-4-carboxylic acid
CID 139836818
(3S)-1-piperidin-4-ylpyrrolidine-3-carboxamide;dihydrochloride
CID 162316129
4-pyrrolidin-1-ylpiperidine;hydrochloride
CID 45075209
(3R)-3-piperazin-1-ylcyclohexane-1-carboxylic acid
CID 70920669
propan-2-yl 1-piperidin-4-ylpiperidine-4-carboxylate
CID 23117201
1-(4-hydroxycyclohexyl)piperidine-4-carboxylic acid
CID 51063823
(4aS,8aS)-4-[1-[3-(hydroxymethyl)cyclobutyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-3-one;3-[4-[(4aS,8aS)-3-oxo-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-4-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid
CID 159982816
1-piperidin-4-ylpiperidine chloride
CID 3083875

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-oxo-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidine-4-carboxylic acid (CID 142638191) is 1-[2-oxo-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-oxo-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C2CCCC3C2OC(=O)N3C2CCN(C3CCNCC3)CC2)CC1.
What is the InChIKey of 1-[2-oxo-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidine-4-carboxylic acid?
The InChIKey is HFNCSDKONRCGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O4/c28-22(29)16-6-12-26(13-7-16)19-2-1-3-20-21(19)31-23(30)27(20)18-8-14-25(15-9-18)17-4-10-24-11-5-17/h16-21,24H,1-15H2,(H,28,29).
What are the key properties of 1-[2-oxo-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidine-4-carboxylic acid?
1-[2-oxo-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidine-4-carboxylic acid has a molecular weight of 434.58 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 142638191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).