tert-butyl 4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidine-1-carboxylate

C35H64N6O5 — CID 160901783

IUPACtert-butyl 4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C(=O)NC[C@H]3CCCC[C@@H]32)CC1.CC(C)(C)OC(=O)N1CCC(N[C@H]2CCCC[C@@H]2CN)CC1
InChIInChI=1S/C18H31N3O3.C17H33N3O2/c1-18(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;1-17(2,3)22-16(21)20-10-8-14(9-11-20)19-15-7-5-4-6-13(15)12-18/h13-15H,4-12H2,1-3H3,(H,19,22);13-15,19H,4-12,18H2,1-3H3/t2*13-,15+/m11/s1
InChIKeySPPHLRQRHQGUFQ-GUHRZNIVSA-N
MW648.93 g/mol
LogP5.46
Rot. Bonds4

About tert-butyl 4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]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-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidine-1-carboxylate (PubChem CID 160901783) has the molecular formula C35H64N6O5 and a molecular weight of 648.93 g/mol. Its IUPAC name is tert-butyl 4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidine-1-carboxylate
PubChem CID160901783
Molecular FormulaC35H64N6O5
Molecular Weight648.93 g/mol
Exact Mass648.49
IUPAC Nametert-butyl 4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C(=O)NC[C@H]3CCCC[C@@H]32)CC1.CC(C)(C)OC(=O)N1CCC(N[C@H]2CCCC[C@@H]2CN)CC1
InChIInChI=1S/C18H31N3O3.C17H33N3O2/c1-18(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;1-17(2,3)22-16(21)20-10-8-14(9-11-20)19-15-7-5-4-6-13(15)12-18/h13-15H,4-12H2,1-3H3,(H,19,22);13-15,19H,4-12,18H2,1-3H3/t2*13-,15+/m11/s1
InChIKeySPPHLRQRHQGUFQ-GUHRZNIVSA-N
XLogP5.46
TPSA129.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.93
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[(1S,2R)-2-(methylaminomethyl)cyclohexyl]amino]piperidine-1-carboxylate
CID 70252910
tert-butyl 4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidine-1-carboxylate
CID 59991040
tert-butyl 4-[[(2R)-2-(cyanomethyl)cyclohexyl]amino]piperidine-1-carboxylate
CID 143591944
(7aR)-1-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidine-1-carboxylate
CID 161124344
tert-butyl 3-[[2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
CID 84598727
tert-butyl (3S)-3-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
CID 129432896
tert-butyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 123477221
tert-butyl 3-[(2-ethylcyclopentyl)amino]pyrrolidine-1-carboxylate
CID 103783533
tert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate
CID 107241652
tert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate
CID 103982358
(3aR)-3-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidine-1-carboxylate
CID 157175126
tert-butyl 4-(2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CID 53432568

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidine-1-carboxylate (CID 160901783) is tert-butyl 4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2C(=O)NC[C@H]3CCCC[C@@H]32)CC1.CC(C)(C)OC(=O)N1CCC(N[C@H]2CCCC[C@@H]2CN)CC1.
What is the InChIKey of tert-butyl 4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidine-1-carboxylate?
The InChIKey is SPPHLRQRHQGUFQ-GUHRZNIVSA-N. The full InChI is InChI=1S/C18H31N3O3.C17H33N3O2/c1-18(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;1-17(2,3)22-16(21)20-10-8-14(9-11-20)19-15-7-5-4-6-13(15)12-18/h13-15H,4-12H2,1-3H3,(H,19,22);13-15,19H,4-12,18H2,1-3H3/t2*13-,15+/m11/s1.
What are the key properties of tert-butyl 4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]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-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidine-1-carboxylate has a molecular weight of 648.93 g/mol, XLogP of 5.46, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 160901783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).