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

C31H54N6O4 — CID 159881702

IUPAC(4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;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.O=C1NC[C@H]2CCCC[C@@H]2N1C1CCNCC1
InChIInChI=1S/C18H31N3O3.C13H23N3O/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;17-13-15-9-10-3-1-2-4-12(10)16(13)11-5-7-14-8-6-11/h13-15H,4-12H2,1-3H3,(H,19,22);10-12,14H,1-9H2,(H,15,17)/t13-,15+;10-,12+/m11/s1
InChIKeyNTPITWSHNXXHBO-KPDOUAOTSA-N
MW574.81 g/mol
LogP4.29
Rot. Bonds2

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

(4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;tert-butyl 4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidine-1-carboxylate (PubChem CID 159881702) has the molecular formula C31H54N6O4 and a molecular weight of 574.81 g/mol. Its IUPAC name is (4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;tert-butyl 4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;tert-butyl 4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidine-1-carboxylate
PubChem CID159881702
Molecular FormulaC31H54N6O4
Molecular Weight574.81 g/mol
Exact Mass574.42
IUPAC Name(4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;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.O=C1NC[C@H]2CCCC[C@@H]2N1C1CCNCC1
InChIInChI=1S/C18H31N3O3.C13H23N3O/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;17-13-15-9-10-3-1-2-4-12(10)16(13)11-5-7-14-8-6-11/h13-15H,4-12H2,1-3H3,(H,19,22);10-12,14H,1-9H2,(H,15,17)/t13-,15+;10-,12+/m11/s1
InChIKeyNTPITWSHNXXHBO-KPDOUAOTSA-N
XLogP4.29
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.81
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;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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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;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 (4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;tert-butyl 4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidine-1-carboxylate (CID 159881702) is (4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;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 (4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;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 (4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;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.O=C1NC[C@H]2CCCC[C@@H]2N1C1CCNCC1.
What is the InChIKey of (4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;tert-butyl 4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidine-1-carboxylate?
The InChIKey is NTPITWSHNXXHBO-KPDOUAOTSA-N. The full InChI is InChI=1S/C18H31N3O3.C13H23N3O/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;17-13-15-9-10-3-1-2-4-12(10)16(13)11-5-7-14-8-6-11/h13-15H,4-12H2,1-3H3,(H,19,22);10-12,14H,1-9H2,(H,15,17)/t13-,15+;10-,12+/m11/s1.
What are the key properties of (4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;tert-butyl 4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidine-1-carboxylate?
(4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;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 574.81 g/mol, XLogP of 4.29, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;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 159881702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).