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;tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate

C47H86N8O5 — CID 159564332

About 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;tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate

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;tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate (PubChem CID 159564332) has the molecular formula C47H86N8O5 and a molecular weight of 843.26 g/mol. Its IUPAC name is 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;tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 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;tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
• PubChem CID: 159564332
• Molecular Formula: C47H86N8O5
• Molecular Weight: 843.26 g/mol
• Exact Mass: 842.67
• IUPAC Name: 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;tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C)(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CC1.CC(C)(C)OC(=O)N1CCC(C)(N2CCC(N[C@H]3CCCC[C@@H]3CN)CC2)CC1
• InChI: InChI=1S/C24H42N4O3.C23H44N4O2/c1-23(2,3)31-22(30)26-15-11-24(4,12-16-26)27-13-9-19(10-14-27)28-20-8-6-5-7-18(20)17-25-21(28)29;1-22(2,3)29-21(28)26-15-11-23(4,12-16-26)27-13-9-19(10-14-27)25-20-8-6-5-7-18(20)17-24/h18-20H,5-17H2,1-4H3,(H,25,29);18-20,25H,5-17,24H2,1-4H3/t2*18-,20+/m11/s1
• InChIKey: MGZZVAGZJSHOMF-MKGXGHDISA-N
• XLogP: 7.17
• TPSA: 135.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.26
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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;tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?

The IUPAC name of 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;tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate (CID 159564332) is 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;tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate.

What is the SMILES notation for 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;tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?

The canonical SMILES for 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;tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CC1.CC(C)(C)OC(=O)N1CCC(C)(N2CCC(N[C@H]3CCCC[C@@H]3CN)CC2)CC1.

What is the InChIKey of 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;tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?

The InChIKey is MGZZVAGZJSHOMF-MKGXGHDISA-N. The full InChI is InChI=1S/C24H42N4O3.C23H44N4O2/c1-23(2,3)31-22(30)26-15-11-24(4,12-16-26)27-13-9-19(10-14-27)28-20-8-6-5-7-18(20)17-25-21(28)29;1-22(2,3)29-21(28)26-15-11-23(4,12-16-26)27-13-9-19(10-14-27)25-20-8-6-5-7-18(20)17-24/h18-20H,5-17H2,1-4H3,(H,25,29);18-20,25H,5-17,24H2,1-4H3/t2*18-,20+/m11/s1.

What are the key properties of 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;tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?

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;tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate has a molecular weight of 843.26 g/mol, XLogP of 7.17, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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;tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 159564332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).