(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

C42H74N8O4 — CID 158899553

About (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

(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 (PubChem CID 158899553) has the molecular formula C42H74N8O4 and a molecular weight of 755.11 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 158899553
• Molecular Formula: C42H74N8O4
• Molecular Weight: 755.11 g/mol
• Exact Mass: 754.58
• IUPAC Name: (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
• SMILES: CC(C)OC(=O)N1CCC(C)(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CC1.CC1(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CCNCC1
• InChI: InChI=1S/C23H40N4O3.C19H34N4O/c1-17(2)30-22(29)25-14-10-23(3,11-15-25)26-12-8-19(9-13-26)27-20-7-5-4-6-18(20)16-24-21(27)28;1-19(8-10-20-11-9-19)22-12-6-16(7-13-22)23-17-5-3-2-4-15(17)14-21-18(23)24/h17-20H,4-16H2,1-3H3,(H,24,28);15-17,20H,2-14H2,1H3,(H,21,24)/t18-,20+;15-,17+/m11/s1
• InChIKey: JFGKVUROCRXJQZ-VFIYLMPSSA-N
• XLogP: 5.61
• TPSA: 112.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.11
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)OC(=O)N1CCC(C)(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CC1.CC1(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CCNCC1.

What is the InChIKey of (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?

The InChIKey is JFGKVUROCRXJQZ-VFIYLMPSSA-N. The full InChI is InChI=1S/C23H40N4O3.C19H34N4O/c1-17(2)30-22(29)25-14-10-23(3,11-15-25)26-12-8-19(9-13-26)27-20-7-5-4-6-18(20)16-24-21(27)28;1-19(8-10-20-11-9-19)22-12-6-16(7-13-22)23-17-5-3-2-4-15(17)14-21-18(23)24/h17-20H,4-16H2,1-3H3,(H,24,28);15-17,20H,2-14H2,1H3,(H,21,24)/t18-,20+;15-,17+/m11/s1.

What are the key properties of (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?

(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 has a molecular weight of 755.11 g/mol, XLogP of 5.61, 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-(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 is sourced from PubChem (CID 158899553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).