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

C41H72N8O4 — CID 161206173

IUPAC(4aR,8aS)-1-[1-(4-methylpiperidin-4-yl)piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
SMILESCC1(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CCNCC1.CCOC(=O)N1CCC(C)(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CC1
InChIInChI=1S/C22H38N4O3.C19H34N4O/c1-3-29-21(28)24-14-10-22(2,11-15-24)25-12-8-18(9-13-25)26-19-7-5-4-6-17(19)16-23-20(26)27;1-19(8-10-20-11-9-19)22-12-6-16(7-13-22)23-17-5-3-2-4-15(17)14-21-18(23)24/h17-19H,3-16H2,1-2H3,(H,23,27);15-17,20H,2-14H2,1H3,(H,21,24)/t17-,19+;15-,17+/m11/s1
InChIKeyUVPXAOSXBKCWRL-NZKZELDLSA-N
MW741.08 g/mol
LogP5.22
Rot. Bonds5

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

(4aR,8aS)-1-[1-(4-methylpiperidin-4-yl)piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate (PubChem CID 161206173) has the molecular formula C41H72N8O4 and a molecular weight of 741.08 g/mol. Its IUPAC name is (4aR,8aS)-1-[1-(4-methylpiperidin-4-yl)piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Name(4aR,8aS)-1-[1-(4-methylpiperidin-4-yl)piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
PubChem CID161206173
Molecular FormulaC41H72N8O4
Molecular Weight741.08 g/mol
Exact Mass740.57
IUPAC Name(4aR,8aS)-1-[1-(4-methylpiperidin-4-yl)piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
SMILESCC1(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CCNCC1.CCOC(=O)N1CCC(C)(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CC1
InChIInChI=1S/C22H38N4O3.C19H34N4O/c1-3-29-21(28)24-14-10-22(2,11-15-24)25-12-8-18(9-13-25)26-19-7-5-4-6-17(19)16-23-20(26)27;1-19(8-10-20-11-9-19)22-12-6-16(7-13-22)23-17-5-3-2-4-15(17)14-21-18(23)24/h17-19H,3-16H2,1-2H3,(H,23,27);15-17,20H,2-14H2,1H3,(H,21,24)/t17-,19+;15-,17+/m11/s1
InChIKeyUVPXAOSXBKCWRL-NZKZELDLSA-N
XLogP5.22
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
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-(4-methylpiperidin-4-yl)piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate with MolForge

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

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-[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
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
(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
1,3-Dimethylpiperidine;1,4-dimethylpiperidine;ethyl 4-methylpiperidine-1-carboxylate;methane;4-methylpiperidine;4-methylpiperidine-1-carboxamide;1-(2-methylpiperidin-1-yl)ethanone;1-(3-methylpiperidin-1-yl)ethanone
CID 158801888
(4aR,8aS)-1-[1-(4-methylpiperidin-4-yl)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]-4-methylpiperidine-1-carboxylate
CID 158899553
(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

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-[1-(4-methylpiperidin-4-yl)piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of (4aR,8aS)-1-[1-(4-methylpiperidin-4-yl)piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 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 161206173) is (4aR,8aS)-1-[1-(4-methylpiperidin-4-yl)piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for (4aR,8aS)-1-[1-(4-methylpiperidin-4-yl)piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for (4aR,8aS)-1-[1-(4-methylpiperidin-4-yl)piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate is CC1(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CCNCC1.CCOC(=O)N1CCC(C)(N2CCC(N3C(=O)NC[C@H]4CCCC[C@@H]43)CC2)CC1.
What is the InChIKey of (4aR,8aS)-1-[1-(4-methylpiperidin-4-yl)piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
The InChIKey is UVPXAOSXBKCWRL-NZKZELDLSA-N. The full InChI is InChI=1S/C22H38N4O3.C19H34N4O/c1-3-29-21(28)24-14-10-22(2,11-15-24)25-12-8-18(9-13-25)26-19-7-5-4-6-17(19)16-23-20(26)27;1-19(8-10-20-11-9-19)22-12-6-16(7-13-22)23-17-5-3-2-4-15(17)14-21-18(23)24/h17-19H,3-16H2,1-2H3,(H,23,27);15-17,20H,2-14H2,1H3,(H,21,24)/t17-,19+;15-,17+/m11/s1.
What are the key properties of (4aR,8aS)-1-[1-(4-methylpiperidin-4-yl)piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
(4aR,8aS)-1-[1-(4-methylpiperidin-4-yl)piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate has a molecular weight of 741.08 g/mol, XLogP of 5.22, 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-(4-methylpiperidin-4-yl)piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one;ethyl 4-[4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 161206173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).