(4aR,8aS)-1-[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;(4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;1-(cyclopropanecarbonyl)piperidin-4-one

C44H72N8O5 — CID 159363632

IUPAC(4aR,8aS)-1-[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;(4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;1-(cyclopropanecarbonyl)piperidin-4-one
SMILESO=C(C1CC1)N1CCC(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CC1.O=C1CCN(C(=O)C2CC2)CC1.O=C1NC[C@H]2CCCC[C@@H]2N1C1CCNCC1
InChIInChI=1S/C22H36N4O2.C13H23N3O.C9H13NO2/c27-21(16-5-6-16)25-13-7-18(8-14-25)24-11-9-19(10-12-24)26-20-4-2-1-3-17(20)15-23-22(26)28;17-13-15-9-10-3-1-2-4-12(10)16(13)11-5-7-14-8-6-11;11-8-3-5-10(6-4-8)9(12)7-1-2-7/h16-20H,1-15H2,(H,23,28);10-12,14H,1-9H2,(H,15,17);7H,1-6H2/t17-,20+;10-,12+;/m11./s1
InChIKeyLIVQTACHOWVVDF-JQLPEJDSSA-N
MW793.11 g/mol
LogP4.35
Rot. Bonds5

About (4aR,8aS)-1-[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;(4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;1-(cyclopropanecarbonyl)piperidin-4-one

(4aR,8aS)-1-[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;(4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;1-(cyclopropanecarbonyl)piperidin-4-one (PubChem CID 159363632) has the molecular formula C44H72N8O5 and a molecular weight of 793.11 g/mol. Its IUPAC name is (4aR,8aS)-1-[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;(4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;1-(cyclopropanecarbonyl)piperidin-4-one.

Molecular Properties

Compound Name(4aR,8aS)-1-[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;(4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;1-(cyclopropanecarbonyl)piperidin-4-one
PubChem CID159363632
Molecular FormulaC44H72N8O5
Molecular Weight793.11 g/mol
Exact Mass792.56
IUPAC Name(4aR,8aS)-1-[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;(4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;1-(cyclopropanecarbonyl)piperidin-4-one
SMILESO=C(C1CC1)N1CCC(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CC1.O=C1CCN(C(=O)C2CC2)CC1.O=C1NC[C@H]2CCCC[C@@H]2N1C1CCNCC1
InChIInChI=1S/C22H36N4O2.C13H23N3O.C9H13NO2/c27-21(16-5-6-16)25-13-7-18(8-14-25)24-11-9-19(10-12-24)26-20-4-2-1-3-17(20)15-23-22(26)28;17-13-15-9-10-3-1-2-4-12(10)16(13)11-5-7-14-8-6-11;11-8-3-5-10(6-4-8)9(12)7-1-2-7/h16-20H,1-15H2,(H,23,28);10-12,14H,1-9H2,(H,15,17);7H,1-6H2/t17-,20+;10-,12+;/m11./s1
InChIKeyLIVQTACHOWVVDF-JQLPEJDSSA-N
XLogP4.35
TPSA137.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500793.11
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4aR,8aS)-1-[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;(4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;1-(cyclopropanecarbonyl)piperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;(4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;1-(cyclopropanecarbonyl)piperidin-4-one?
The IUPAC name of (4aR,8aS)-1-[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;(4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;1-(cyclopropanecarbonyl)piperidin-4-one (CID 159363632) is (4aR,8aS)-1-[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;(4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;1-(cyclopropanecarbonyl)piperidin-4-one.
What is the SMILES notation for (4aR,8aS)-1-[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;(4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;1-(cyclopropanecarbonyl)piperidin-4-one?
The canonical SMILES for (4aR,8aS)-1-[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;(4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;1-(cyclopropanecarbonyl)piperidin-4-one is O=C(C1CC1)N1CCC(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CC1.O=C1CCN(C(=O)C2CC2)CC1.O=C1NC[C@H]2CCCC[C@@H]2N1C1CCNCC1.
What is the InChIKey of (4aR,8aS)-1-[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;(4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;1-(cyclopropanecarbonyl)piperidin-4-one?
The InChIKey is LIVQTACHOWVVDF-JQLPEJDSSA-N. The full InChI is InChI=1S/C22H36N4O2.C13H23N3O.C9H13NO2/c27-21(16-5-6-16)25-13-7-18(8-14-25)24-11-9-19(10-12-24)26-20-4-2-1-3-17(20)15-23-22(26)28;17-13-15-9-10-3-1-2-4-12(10)16(13)11-5-7-14-8-6-11;11-8-3-5-10(6-4-8)9(12)7-1-2-7/h16-20H,1-15H2,(H,23,28);10-12,14H,1-9H2,(H,15,17);7H,1-6H2/t17-,20+;10-,12+;/m11./s1.
What are the key properties of (4aR,8aS)-1-[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;(4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;1-(cyclopropanecarbonyl)piperidin-4-one?
(4aR,8aS)-1-[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;(4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;1-(cyclopropanecarbonyl)piperidin-4-one has a molecular weight of 793.11 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;(4aR,8aS)-1-piperidin-4-yl-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;1-(cyclopropanecarbonyl)piperidin-4-one is sourced from PubChem (CID 159363632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).