(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

C40H68N8O7 — CID 159336431

IUPAC(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
SMILESCCOC(=O)N1CCC(=O)C1.CCOC(=O)N1CCC(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)C1.O=C1NC[C@H]2CCCC[C@@H]2N1C1CCNCC1
InChIInChI=1S/C20H34N4O3.C13H23N3O.C7H11NO3/c1-2-27-20(26)23-12-9-17(14-23)22-10-7-16(8-11-22)24-18-6-4-3-5-15(18)13-21-19(24)25;17-13-15-9-10-3-1-2-4-12(10)16(13)11-5-7-14-8-6-11;1-2-11-7(10)8-4-3-6(9)5-8/h15-18H,2-14H2,1H3,(H,21,25);10-12,14H,1-9H2,(H,15,17);2-5H2,1H3/t15-,17?,18+;10-,12+;/m11./s1
InChIKeyLFPGCZFSRNRSRF-LMSQLTSESA-N
MW773.03 g/mol
LogP4.01
Rot. Bonds5

About (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

(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 (PubChem CID 159336431) has the molecular formula C40H68N8O7 and a molecular weight of 773.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159336431
Molecular FormulaC40H68N8O7
Molecular Weight773.03 g/mol
Exact Mass772.52
IUPAC Name(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
SMILESCCOC(=O)N1CCC(=O)C1.CCOC(=O)N1CCC(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)C1.O=C1NC[C@H]2CCCC[C@@H]2N1C1CCNCC1
InChIInChI=1S/C20H34N4O3.C13H23N3O.C7H11NO3/c1-2-27-20(26)23-12-9-17(14-23)22-10-7-16(8-11-22)24-18-6-4-3-5-15(18)13-21-19(24)25;17-13-15-9-10-3-1-2-4-12(10)16(13)11-5-7-14-8-6-11;1-2-11-7(10)8-4-3-6(9)5-8/h15-18H,2-14H2,1H3,(H,21,25);10-12,14H,1-9H2,(H,15,17);2-5H2,1H3/t15-,17?,18+;10-,12+;/m11./s1
InChIKeyLFPGCZFSRNRSRF-LMSQLTSESA-N
XLogP4.01
TPSA156.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500773.03
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3S)-3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate
CID 59403066
1-piperidin-4-yl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[d]pyrimidin-2-one
CID 105480953
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
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
ethyl 3-[4-[carbamoyl(cyclohexyl)amino]piperidin-1-yl]pyrrolidine-1-carboxylate
CID 143591983
(4aR,8aS)-1-[1-[4-(2-propoxyethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one
CID 143890216
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
(7aR)-1-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidine-1-carboxylate
CID 161124344
ethyl 3-[4-(2-oxo-1,3-dihydroindol-3-yl)piperidin-1-yl]pyrrolidine-1-carboxylate
CID 24969908
tert-butyl 3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate
CID 76644324
tert-butyl 3-[(2R)-2-cyclopentyloxycarbonyl-4-methylpentyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;cyclopentyl (2R)-4-methyl-2-(pyrrolidin-3-ylmethyl)pentanoate
CID 161176509
ethane;ethyl pyrrolidine-1-carboxylate;piperidin-4-one
CID 143592038

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC(=O)N1CCC(=O)C1.CCOC(=O)N1CCC(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)C1.O=C1NC[C@H]2CCCC[C@@H]2N1C1CCNCC1.
What is the InChIKey of (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?
The InChIKey is LFPGCZFSRNRSRF-LMSQLTSESA-N. The full InChI is InChI=1S/C20H34N4O3.C13H23N3O.C7H11NO3/c1-2-27-20(26)23-12-9-17(14-23)22-10-7-16(8-11-22)24-18-6-4-3-5-15(18)13-21-19(24)25;17-13-15-9-10-3-1-2-4-12(10)16(13)11-5-7-14-8-6-11;1-2-11-7(10)8-4-3-6(9)5-8/h15-18H,2-14H2,1H3,(H,21,25);10-12,14H,1-9H2,(H,15,17);2-5H2,1H3/t15-,17?,18+;10-,12+;/m11./s1.
What are the key properties of (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?
(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 has a molecular weight of 773.03 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159336431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).