(4aR,8aS)-1-(1-piperidin-4-ylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylate

C39H68N8O4 — CID 160848713

IUPAC(4aR,8aS)-1-(1-piperidin-4-ylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CC1.O=C1NC[C@H]2CCCC[C@@H]2N1C1CCN(C2CCNCC2)CC1
InChIInChI=1S/C21H36N4O3.C18H32N4O/c1-2-28-21(27)24-13-7-17(8-14-24)23-11-9-18(10-12-23)25-19-6-4-3-5-16(19)15-22-20(25)26;23-18-20-13-14-3-1-2-4-17(14)22(18)16-7-11-21(12-8-16)15-5-9-19-10-6-15/h16-19H,2-15H2,1H3,(H,22,26);14-17,19H,1-13H2,(H,20,23)/t16-,19+;14-,17+/m11/s1
InChIKeySIZBZOXGWMWYQF-MHOGBYEDSA-N
MW713.03 g/mol
LogP4.44
Rot. Bonds5

About (4aR,8aS)-1-(1-piperidin-4-ylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylate

(4aR,8aS)-1-(1-piperidin-4-ylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 160848713) has the molecular formula C39H68N8O4 and a molecular weight of 713.03 g/mol. Its IUPAC name is (4aR,8aS)-1-(1-piperidin-4-ylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4aR,8aS)-1-(1-piperidin-4-ylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylate
PubChem CID160848713
Molecular FormulaC39H68N8O4
Molecular Weight713.03 g/mol
Exact Mass712.54
IUPAC Name(4aR,8aS)-1-(1-piperidin-4-ylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CC1.O=C1NC[C@H]2CCCC[C@@H]2N1C1CCN(C2CCNCC2)CC1
InChIInChI=1S/C21H36N4O3.C18H32N4O/c1-2-28-21(27)24-13-7-17(8-14-24)23-11-9-18(10-12-23)25-19-6-4-3-5-16(19)15-22-20(25)26;23-18-20-13-14-3-1-2-4-17(14)22(18)16-7-11-21(12-8-16)15-5-9-19-10-6-15/h16-19H,2-15H2,1H3,(H,22,26);14-17,19H,1-13H2,(H,20,23)/t16-,19+;14-,17+/m11/s1
InChIKeySIZBZOXGWMWYQF-MHOGBYEDSA-N
XLogP4.44
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.03
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4aR,8aS)-1-(1-piperidin-4-ylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]-1-piperidyl]piperidine-1-carboxylate
CID 44189709
propan-2-yl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 44217751
ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]-1-piperidyl]-4-methyl-piperidine-1-carboxylate
CID 44217911
Propan-2-yl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]-1-piperidyl]-4-methyl-piperidine-1-carboxylate
CID 44217912
tert-butyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]-1-piperidyl]piperidine-1-carboxylate
CID 57855325
Ethyl 4-[4-(2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 69038992
tert-butyl 4-[(4aR,8aS)-3-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidine-1-carboxylate
CID 157256184
(4aR,8aS)-1-[1-(4-methylpiperidin-4-yl)piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;tert-butyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 157622435
(4aR,8aS)-3-methyl-1-piperidin-4-yl-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-2-one;propan-2-yl 4-[4-[(4aR,8aS)-3-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylate;propan-2-yl 4-oxopiperidine-1-carboxylate
CID 158226763
1,3-Dimethylpiperidine;1,4-dimethylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methane;4-methylpiperidine;4-methylpiperidine-1-carboxamide;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone
CID 158801888
(4aR,8aS)-1-[1-(4-methylpiperidin-4-yl)piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;propan-2-yl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 158899553
(4aR,8aS)-3-methyl-1-piperidin-4-yl-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-2-one;tert-butyl 4-[(4aR,8aS)-3-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-1-yl]piperidine-1-carboxylate
CID 159268778

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-(1-piperidin-4-ylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of (4aR,8aS)-1-(1-piperidin-4-ylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylate (CID 160848713) is (4aR,8aS)-1-(1-piperidin-4-ylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for (4aR,8aS)-1-(1-piperidin-4-ylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for (4aR,8aS)-1-(1-piperidin-4-ylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CC1.O=C1NC[C@H]2CCCC[C@@H]2N1C1CCN(C2CCNCC2)CC1.
What is the InChIKey of (4aR,8aS)-1-(1-piperidin-4-ylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is SIZBZOXGWMWYQF-MHOGBYEDSA-N. The full InChI is InChI=1S/C21H36N4O3.C18H32N4O/c1-2-28-21(27)24-13-7-17(8-14-24)23-11-9-18(10-12-23)25-19-6-4-3-5-16(19)15-22-20(25)26;23-18-20-13-14-3-1-2-4-17(14)22(18)16-7-11-21(12-8-16)15-5-9-19-10-6-15/h16-19H,2-15H2,1H3,(H,22,26);14-17,19H,1-13H2,(H,20,23)/t16-,19+;14-,17+/m11/s1.
What are the key properties of (4aR,8aS)-1-(1-piperidin-4-ylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylate?
(4aR,8aS)-1-(1-piperidin-4-ylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 713.03 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-(1-piperidin-4-ylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 160848713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).