(4aR,8aS)-3-methyl-1-piperidin-4-yl-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-2-one;tert-butyl 4-[(4aR,8aS)-3-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-1-yl]piperidine-1-carboxylate

C33H58N6O4 — CID 159268778

IUPAC(4aR,8aS)-3-methyl-1-piperidin-4-yl-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-2-one;tert-butyl 4-[(4aR,8aS)-3-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-1-yl]piperidine-1-carboxylate
SMILESCN1C[C@H]2CCCC[C@@H]2N(C2CCN(C(=O)OC(C)(C)C)CC2)C1=O.CN1C[C@H]2CCCC[C@@H]2N(C2CCNCC2)C1=O
InChIInChI=1S/C19H33N3O3.C14H25N3O/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;1-16-10-11-4-2-3-5-13(11)17(14(16)18)12-6-8-15-9-7-12/h14-16H,5-13H2,1-4H3;11-13,15H,2-10H2,1H3/t14-,16+;11-,13+/m11/s1
InChIKeyKXLCVPOLCRBAJQ-AOIQZSSESA-N
MW602.87 g/mol
LogP4.98
Rot. Bonds2

About (4aR,8aS)-3-methyl-1-piperidin-4-yl-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-2-one;tert-butyl 4-[(4aR,8aS)-3-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-1-yl]piperidine-1-carboxylate

(4aR,8aS)-3-methyl-1-piperidin-4-yl-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-2-one;tert-butyl 4-[(4aR,8aS)-3-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-1-yl]piperidine-1-carboxylate (PubChem CID 159268778) has the molecular formula C33H58N6O4 and a molecular weight of 602.87 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;tert-butyl 4-[(4aR,8aS)-3-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-1-yl]piperidine-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;tert-butyl 4-[(4aR,8aS)-3-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-1-yl]piperidine-1-carboxylate
PubChem CID159268778
Molecular FormulaC33H58N6O4
Molecular Weight602.87 g/mol
Exact Mass602.45
IUPAC Name(4aR,8aS)-3-methyl-1-piperidin-4-yl-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-2-one;tert-butyl 4-[(4aR,8aS)-3-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-1-yl]piperidine-1-carboxylate
SMILESCN1C[C@H]2CCCC[C@@H]2N(C2CCN(C(=O)OC(C)(C)C)CC2)C1=O.CN1C[C@H]2CCCC[C@@H]2N(C2CCNCC2)C1=O
InChIInChI=1S/C19H33N3O3.C14H25N3O/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;1-16-10-11-4-2-3-5-13(11)17(14(16)18)12-6-8-15-9-7-12/h14-16H,5-13H2,1-4H3;11-13,15H,2-10H2,1H3/t14-,16+;11-,13+/m11/s1
InChIKeyKXLCVPOLCRBAJQ-AOIQZSSESA-N
XLogP4.98
TPSA88.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.87
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-3-methyl-1-piperidin-4-yl-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-2-one;tert-butyl 4-[(4aR,8aS)-3-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-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
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
(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

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;tert-butyl 4-[(4aR,8aS)-3-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-1-yl]piperidine-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;tert-butyl 4-[(4aR,8aS)-3-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-1-yl]piperidine-1-carboxylate (CID 159268778) is (4aR,8aS)-3-methyl-1-piperidin-4-yl-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-2-one;tert-butyl 4-[(4aR,8aS)-3-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-1-yl]piperidine-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;tert-butyl 4-[(4aR,8aS)-3-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-1-yl]piperidine-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;tert-butyl 4-[(4aR,8aS)-3-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-1-yl]piperidine-1-carboxylate is CN1C[C@H]2CCCC[C@@H]2N(C2CCN(C(=O)OC(C)(C)C)CC2)C1=O.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;tert-butyl 4-[(4aR,8aS)-3-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-1-yl]piperidine-1-carboxylate?
The InChIKey is KXLCVPOLCRBAJQ-AOIQZSSESA-N. The full InChI is InChI=1S/C19H33N3O3.C14H25N3O/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;1-16-10-11-4-2-3-5-13(11)17(14(16)18)12-6-8-15-9-7-12/h14-16H,5-13H2,1-4H3;11-13,15H,2-10H2,1H3/t14-,16+;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;tert-butyl 4-[(4aR,8aS)-3-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-1-yl]piperidine-1-carboxylate?
(4aR,8aS)-3-methyl-1-piperidin-4-yl-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-2-one;tert-butyl 4-[(4aR,8aS)-3-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-1-yl]piperidine-1-carboxylate has a molecular weight of 602.87 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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;tert-butyl 4-[(4aR,8aS)-3-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinazolin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159268778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).