(4aR,8aS)-1-(1-piperidin-4-ylpiperidin-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]piperidine-1-carboxylate

C41H72N8O4 — CID 159959055

IUPAC(4aR,8aS)-1-(1-piperidin-4-ylpiperidin-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]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CC1.O=C1NC[C@H]2CCCC[C@@H]2N1C1CCN(C2CCNCC2)CC1
InChIInChI=1S/C23H40N4O3.C18H32N4O/c1-23(2,3)30-22(29)26-14-8-18(9-15-26)25-12-10-19(11-13-25)27-20-7-5-4-6-17(20)16-24-21(27)28;23-18-20-13-14-3-1-2-4-17(14)22(18)16-7-11-21(12-8-16)15-5-9-19-10-6-15/h17-20H,4-16H2,1-3H3,(H,24,28);14-17,19H,1-13H2,(H,20,23)/t17-,20+;14-,17+/m11/s1
InChIKeyODBXFZLRKXGEDU-BRINYXOUSA-N
MW741.08 g/mol
LogP5.22
Rot. Bonds4

About (4aR,8aS)-1-(1-piperidin-4-ylpiperidin-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]piperidine-1-carboxylate

(4aR,8aS)-1-(1-piperidin-4-ylpiperidin-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]piperidine-1-carboxylate (PubChem CID 159959055) has the molecular formula C41H72N8O4 and a molecular weight of 741.08 g/mol. Its IUPAC name is (4aR,8aS)-1-(1-piperidin-4-ylpiperidin-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]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4aR,8aS)-1-(1-piperidin-4-ylpiperidin-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]piperidine-1-carboxylate
PubChem CID159959055
Molecular FormulaC41H72N8O4
Molecular Weight741.08 g/mol
Exact Mass740.57
IUPAC Name(4aR,8aS)-1-(1-piperidin-4-ylpiperidin-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]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CC1.O=C1NC[C@H]2CCCC[C@@H]2N1C1CCN(C2CCNCC2)CC1
InChIInChI=1S/C23H40N4O3.C18H32N4O/c1-23(2,3)30-22(29)26-14-8-18(9-15-26)25-12-10-19(11-13-25)27-20-7-5-4-6-17(20)16-24-21(27)28;23-18-20-13-14-3-1-2-4-17(14)22(18)16-7-11-21(12-8-16)15-5-9-19-10-6-15/h17-20H,4-16H2,1-3H3,(H,24,28);14-17,19H,1-13H2,(H,20,23)/t17-,20+;14-,17+/m11/s1
InChIKeyODBXFZLRKXGEDU-BRINYXOUSA-N
XLogP5.22
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.08
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4aR,8aS)-1-(1-piperidin-4-ylpiperidin-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]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-(1-piperidin-4-ylpiperidin-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]piperidine-1-carboxylate?
The IUPAC name of (4aR,8aS)-1-(1-piperidin-4-ylpiperidin-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]piperidine-1-carboxylate (CID 159959055) is (4aR,8aS)-1-(1-piperidin-4-ylpiperidin-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]piperidine-1-carboxylate.
What is the SMILES notation for (4aR,8aS)-1-(1-piperidin-4-ylpiperidin-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]piperidine-1-carboxylate?
The canonical SMILES for (4aR,8aS)-1-(1-piperidin-4-ylpiperidin-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]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CC1.O=C1NC[C@H]2CCCC[C@@H]2N1C1CCN(C2CCNCC2)CC1.
What is the InChIKey of (4aR,8aS)-1-(1-piperidin-4-ylpiperidin-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]piperidine-1-carboxylate?
The InChIKey is ODBXFZLRKXGEDU-BRINYXOUSA-N. The full InChI is InChI=1S/C23H40N4O3.C18H32N4O/c1-23(2,3)30-22(29)26-14-8-18(9-15-26)25-12-10-19(11-13-25)27-20-7-5-4-6-17(20)16-24-21(27)28;23-18-20-13-14-3-1-2-4-17(14)22(18)16-7-11-21(12-8-16)15-5-9-19-10-6-15/h17-20H,4-16H2,1-3H3,(H,24,28);14-17,19H,1-13H2,(H,20,23)/t17-,20+;14-,17+/m11/s1.
What are the key properties of (4aR,8aS)-1-(1-piperidin-4-ylpiperidin-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]piperidine-1-carboxylate?
(4aR,8aS)-1-(1-piperidin-4-ylpiperidin-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]piperidine-1-carboxylate has a molecular weight of 741.08 g/mol, XLogP of 5.22, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-(1-piperidin-4-ylpiperidin-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]piperidine-1-carboxylate is sourced from PubChem (CID 159959055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).