(4aR,8aS)-1-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]piperidine-1-carboxylate;propan-2-yl 4-oxopiperidine-1-carboxylate

C44H76N8O7 — CID 159493079

IUPAC(4aR,8aS)-1-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]piperidine-1-carboxylate;propan-2-yl 4-oxopiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(=O)CC1.CC(C)OC(=O)N1CCC(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CC1.O=C1NC[C@H]2CCCC[C@@H]2N1C1CCNCC1
InChIInChI=1S/C22H38N4O3.C13H23N3O.C9H15NO3/c1-16(2)29-22(28)25-13-7-18(8-14-25)24-11-9-19(10-12-24)26-20-6-4-3-5-17(20)15-23-21(26)27;17-13-15-9-10-3-1-2-4-12(10)16(13)11-5-7-14-8-6-11;1-7(2)13-9(12)10-5-3-8(11)4-6-10/h16-20H,3-15H2,1-2H3,(H,23,27);10-12,14H,1-9H2,(H,15,17);7H,3-6H2,1-2H3/t17-,20+;10-,12+;/m11./s1
InChIKeyLYLAWXYPFKPPPH-JQLPEJDSSA-N
MW829.14 g/mol
LogP5.56
Rot. Bonds5

About (4aR,8aS)-1-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]piperidine-1-carboxylate;propan-2-yl 4-oxopiperidine-1-carboxylate

(4aR,8aS)-1-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]piperidine-1-carboxylate;propan-2-yl 4-oxopiperidine-1-carboxylate (PubChem CID 159493079) has the molecular formula C44H76N8O7 and a molecular weight of 829.14 g/mol. Its IUPAC name is (4aR,8aS)-1-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]piperidine-1-carboxylate;propan-2-yl 4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Name(4aR,8aS)-1-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]piperidine-1-carboxylate;propan-2-yl 4-oxopiperidine-1-carboxylate
PubChem CID159493079
Molecular FormulaC44H76N8O7
Molecular Weight829.14 g/mol
Exact Mass828.58
IUPAC Name(4aR,8aS)-1-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]piperidine-1-carboxylate;propan-2-yl 4-oxopiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(=O)CC1.CC(C)OC(=O)N1CCC(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CC1.O=C1NC[C@H]2CCCC[C@@H]2N1C1CCNCC1
InChIInChI=1S/C22H38N4O3.C13H23N3O.C9H15NO3/c1-16(2)29-22(28)25-13-7-18(8-14-25)24-11-9-19(10-12-24)26-20-6-4-3-5-17(20)15-23-21(26)27;17-13-15-9-10-3-1-2-4-12(10)16(13)11-5-7-14-8-6-11;1-7(2)13-9(12)10-5-3-8(11)4-6-10/h16-20H,3-15H2,1-2H3,(H,23,27);10-12,14H,1-9H2,(H,15,17);7H,3-6H2,1-2H3/t17-,20+;10-,12+;/m11./s1
InChIKeyLYLAWXYPFKPPPH-JQLPEJDSSA-N
XLogP5.56
TPSA156.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.14
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4aR,8aS)-1-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]piperidine-1-carboxylate;propan-2-yl 4-oxopiperidine-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;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;propan-2-yl 4-oxopiperidine-1-carboxylate?
The IUPAC name of (4aR,8aS)-1-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]piperidine-1-carboxylate;propan-2-yl 4-oxopiperidine-1-carboxylate (CID 159493079) is (4aR,8aS)-1-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]piperidine-1-carboxylate;propan-2-yl 4-oxopiperidine-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;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;propan-2-yl 4-oxopiperidine-1-carboxylate?
The canonical SMILES for (4aR,8aS)-1-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]piperidine-1-carboxylate;propan-2-yl 4-oxopiperidine-1-carboxylate is CC(C)OC(=O)N1CCC(=O)CC1.CC(C)OC(=O)N1CCC(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)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;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;propan-2-yl 4-oxopiperidine-1-carboxylate?
The InChIKey is LYLAWXYPFKPPPH-JQLPEJDSSA-N. The full InChI is InChI=1S/C22H38N4O3.C13H23N3O.C9H15NO3/c1-16(2)29-22(28)25-13-7-18(8-14-25)24-11-9-19(10-12-24)26-20-6-4-3-5-17(20)15-23-21(26)27;17-13-15-9-10-3-1-2-4-12(10)16(13)11-5-7-14-8-6-11;1-7(2)13-9(12)10-5-3-8(11)4-6-10/h16-20H,3-15H2,1-2H3,(H,23,27);10-12,14H,1-9H2,(H,15,17);7H,3-6H2,1-2H3/t17-,20+;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;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;propan-2-yl 4-oxopiperidine-1-carboxylate?
(4aR,8aS)-1-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]piperidine-1-carboxylate;propan-2-yl 4-oxopiperidine-1-carboxylate has a molecular weight of 829.14 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 9 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;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;propan-2-yl 4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 159493079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).