4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylic acid

C19H32N4O3 — CID 91299925

IUPAC4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CC1
InChIInChI=1S/C19H32N4O3/c24-18-20-13-14-3-1-2-4-17(14)23(18)16-7-9-21(10-8-16)15-5-11-22(12-6-15)19(25)26/h14-17H,1-13H2,(H,20,24)(H,25,26)/t14-,17+/m1/s1
InChIKeyKQGFAPAVTRVOGJ-PBHICJAKSA-N
MW364.49 g/mol
LogP2.18
Rot. Bonds2

About 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylic acid

4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 91299925) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylic acid
PubChem CID91299925
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Name4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CC1
InChIInChI=1S/C19H32N4O3/c24-18-20-13-14-3-1-2-4-17(14)23(18)16-7-9-21(10-8-16)15-5-11-22(12-6-15)19(25)26/h14-17H,1-13H2,(H,20,24)(H,25,26)/t14-,17+/m1/s1
InChIKeyKQGFAPAVTRVOGJ-PBHICJAKSA-N
XLogP2.18
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-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

(4aR,8aS)-1-[1-[4-(2-propoxyethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one
CID 143890216
(4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 3-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]pyrrolidine-1-carboxylate;ethyl 3-oxopyrrolidine-1-carboxylate
CID 159336431
1-piperidin-4-yl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[d]pyrimidin-2-one
CID 105480953
3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 74344138
(3aS,7aS)-3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 24882938
tert-butyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 123477221
methyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 24883206
tert-butyl 4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidine-1-carboxylate
CID 160901783
ethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 24883331
(3aS,7aS)-3-[1-[1-(3-methylbutanoyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 24883164
(7aS)-3-[1-[1-(3-methylbutanoyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 143591931
4-[4-[(7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylic acid
CID 123400376

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylic acid (CID 91299925) is 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CC1.
What is the InChIKey of 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is KQGFAPAVTRVOGJ-PBHICJAKSA-N. The full InChI is InChI=1S/C19H32N4O3/c24-18-20-13-14-3-1-2-4-17(14)23(18)16-7-9-21(10-8-16)15-5-11-22(12-6-15)19(25)26/h14-17H,1-13H2,(H,20,24)(H,25,26)/t14-,17+/m1/s1.
What are the key properties of 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylic acid?
4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 364.49 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 91299925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).