(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

C46H80N8O7 — CID 158226763

About (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

(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 (PubChem CID 158226763) has the molecular formula C46H80N8O7 and a molecular weight of 857.19 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 158226763
• Molecular Formula: C46H80N8O7
• Molecular Weight: 857.19 g/mol
• Exact Mass: 856.61
• IUPAC Name: (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
• SMILES: CC(C)OC(=O)N1CCC(=O)CC1.CC(C)OC(=O)N1CCC(N2CCC(N3C(=O)N(C)C[C@H]4CCCC[C@@H]43)CC2)CC1.CN1C[C@H]2CCCC[C@@H]2N(C2CCNCC2)C1=O
• InChI: InChI=1S/C23H40N4O3.C14H25N3O.C9H15NO3/c1-17(2)30-23(29)26-14-8-19(9-15-26)25-12-10-20(11-13-25)27-21-7-5-4-6-18(21)16-24(3)22(27)28;1-16-10-11-4-2-3-5-13(11)17(14(16)18)12-6-8-15-9-7-12;1-7(2)13-9(12)10-5-3-8(11)4-6-10/h17-21H,4-16H2,1-3H3;11-13,15H,2-10H2,1H3;7H,3-6H2,1-2H3/t18-,21+;11-,13+;/m11./s1
• InChIKey: GDWTVMMMSGCRQB-BOWRKVNVSA-N
• XLogP: 6.25
• TPSA: 138.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.19
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)OC(=O)N1CCC(=O)CC1.CC(C)OC(=O)N1CCC(N2CCC(N3C(=O)N(C)C[C@H]4CCCC[C@@H]43)CC2)CC1.CN1C[C@H]2CCCC[C@@H]2N(C2CCNCC2)C1=O.

What is the InChIKey of (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?

The InChIKey is GDWTVMMMSGCRQB-BOWRKVNVSA-N. The full InChI is InChI=1S/C23H40N4O3.C14H25N3O.C9H15NO3/c1-17(2)30-23(29)26-14-8-19(9-15-26)25-12-10-20(11-13-25)27-21-7-5-4-6-18(21)16-24(3)22(27)28;1-16-10-11-4-2-3-5-13(11)17(14(16)18)12-6-8-15-9-7-12;1-7(2)13-9(12)10-5-3-8(11)4-6-10/h17-21H,4-16H2,1-3H3;11-13,15H,2-10H2,1H3;7H,3-6H2,1-2H3/t18-,21+;11-,13+;/m11./s1.

What are the key properties of (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?

(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 has a molecular weight of 857.19 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 158226763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).