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

C37H64N6O6 — CID 157256184

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC(N2C(=O)NC[C@H]3CCCC[C@@H]32)CC1.CN1C[C@H]2CCCC[C@@H]2N(C2CCN(C(=O)OC(C)(C)C)CC2)C1=O
InChIInChI=1S/C19H33N3O3.C18H31N3O3/c1-19(2,3)25-18(24)21-11-9-15(10-12-21)22-16-8-6-5-7-14(16)13-20(4)17(22)23;1-18(2,3)24-17(23)20-10-8-14(9-11-20)21-15-7-5-4-6-13(15)12-19-16(21)22/h14-16H,5-13H2,1-4H3;13-15H,4-12H2,1-3H3,(H,19,22)/t14-,16+;13-,15+/m11/s1
InChIKeyAWXONPFRROAFPR-LHSCHRKFSA-N
MW688.96 g/mol
LogP6.28
Rot. Bonds2

About 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

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 (PubChem CID 157256184) has the molecular formula C37H64N6O6 and a molecular weight of 688.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID157256184
Molecular FormulaC37H64N6O6
Molecular Weight688.96 g/mol
Exact Mass688.49
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC(N2C(=O)NC[C@H]3CCCC[C@@H]32)CC1.CN1C[C@H]2CCCC[C@@H]2N(C2CCN(C(=O)OC(C)(C)C)CC2)C1=O
InChIInChI=1S/C19H33N3O3.C18H31N3O3/c1-19(2,3)25-18(24)21-11-9-15(10-12-21)22-16-8-6-5-7-14(16)13-20(4)17(22)23;1-18(2,3)24-17(23)20-10-8-14(9-11-20)21-15-7-5-4-6-13(15)12-19-16(21)22/h14-16H,5-13H2,1-4H3;13-15H,4-12H2,1-3H3,(H,19,22)/t14-,16+;13-,15+/m11/s1
InChIKeyAWXONPFRROAFPR-LHSCHRKFSA-N
XLogP6.28
TPSA114.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.96
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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-((4aR,8aS)-2-oxooctahydroquinazolin-1(2H)-yl)piperidine-1-carboxylate
CID 57855294
tert-butyl 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 57855312
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
(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
tert-butyl 4-[4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[[(1S,2R)-2-(azidomethyl)cyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 157758891
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(N2C(=O)NC[C@H]3CCCC[C@@H]32)CC1.CN1C[C@H]2CCCC[C@@H]2N(C2CCN(C(=O)OC(C)(C)C)CC2)C1=O.
What is the InChIKey of 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?
The InChIKey is AWXONPFRROAFPR-LHSCHRKFSA-N. The full InChI is InChI=1S/C19H33N3O3.C18H31N3O3/c1-19(2,3)25-18(24)21-11-9-15(10-12-21)22-16-8-6-5-7-14(16)13-20(4)17(22)23;1-18(2,3)24-17(23)20-10-8-14(9-11-20)21-15-7-5-4-6-13(15)12-19-16(21)22/h14-16H,5-13H2,1-4H3;13-15H,4-12H2,1-3H3,(H,19,22)/t14-,16+;13-,15+/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 688.96 g/mol, XLogP of 6.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157256184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).