N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[6-[1-(oxetane-3-carbonyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]acetamide

C28H36ClN5O4 — CID 155818409

IUPACN-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[6-[1-(oxetane-3-carbonyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]acetamide
SMILESCN(Cc1ccc(C#N)c(Cl)c1)C(=O)CN1CNC2CCC(C3CCN(C(=O)C4COC4)CC3)CC2C1=O
InChIInChI=1S/C28H36ClN5O4/c1-32(13-18-2-3-21(12-30)24(29)10-18)26(35)14-34-17-31-25-5-4-20(11-23(25)28(34)37)19-6-8-33(9-7-19)27(36)22-15-38-16-22/h2-3,10,19-20,22-23,25,31H,4-9,11,13-17H2,1H3
InChIKeyYZJOIJFTAXKLBY-UHFFFAOYSA-N
MW542.08 g/mol
LogP2.23
Rot. Bonds6

About N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[6-[1-(oxetane-3-carbonyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]acetamide

N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[6-[1-(oxetane-3-carbonyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]acetamide (PubChem CID 155818409) has the molecular formula C28H36ClN5O4 and a molecular weight of 542.08 g/mol. Its IUPAC name is N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[6-[1-(oxetane-3-carbonyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[6-[1-(oxetane-3-carbonyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]acetamide
PubChem CID155818409
Molecular FormulaC28H36ClN5O4
Molecular Weight542.08 g/mol
Exact Mass541.25
IUPAC NameN-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[6-[1-(oxetane-3-carbonyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]acetamide
SMILESCN(Cc1ccc(C#N)c(Cl)c1)C(=O)CN1CNC2CCC(C3CCN(C(=O)C4COC4)CC3)CC2C1=O
InChIInChI=1S/C28H36ClN5O4/c1-32(13-18-2-3-21(12-30)24(29)10-18)26(35)14-34-17-31-25-5-4-20(11-23(25)28(34)37)19-6-8-33(9-7-19)27(36)22-15-38-16-22/h2-3,10,19-20,22-23,25,31H,4-9,11,13-17H2,1H3
InChIKeyYZJOIJFTAXKLBY-UHFFFAOYSA-N
XLogP2.23
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.08
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[6-[1-(oxetane-3-carbonyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]acetamide with MolForge

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Related Compounds

N-[(3-chloro-4-cyanophenyl)methyl]-2-[6-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide
CID 155818420
N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-methoxypropanoyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide
CID 155818437
2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-chloro-3-cyanophenyl)methyl]-N-methylacetamide
CID 155818319
2-[6-(1-acetylpiperidin-4-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]acetamide
CID 155818427
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 55412914
N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[4-oxo-6-[1-(2-propan-2-yloxyacetyl)piperidin-4-yl]quinazolin-3-yl]acetamide
CID 122603742
N-[(3,4-dichlorophenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylacetamide
CID 111123262
2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(2-chloro-4-cyanophenyl)methyl]acetamide
CID 155818289
2-(4-aminopiperidin-1-yl)-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide;hydrochloride
CID 119908936
2-[6-(4-acetyl-1,4-diazepan-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 155818384
N-[(3,4-dichlorophenyl)methyl]-2-[4-(dimethylsulfamoyl)piperazin-1-yl]-N-methylacetamide
CID 34785448
1-[1-(3-chloro-4-cyanophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide
CID 133297208

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[6-[1-(oxetane-3-carbonyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]acetamide?
The IUPAC name of N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[6-[1-(oxetane-3-carbonyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]acetamide (CID 155818409) is N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[6-[1-(oxetane-3-carbonyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]acetamide.
What is the SMILES notation for N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[6-[1-(oxetane-3-carbonyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]acetamide?
The canonical SMILES for N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[6-[1-(oxetane-3-carbonyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]acetamide is CN(Cc1ccc(C#N)c(Cl)c1)C(=O)CN1CNC2CCC(C3CCN(C(=O)C4COC4)CC3)CC2C1=O.
What is the InChIKey of N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[6-[1-(oxetane-3-carbonyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]acetamide?
The InChIKey is YZJOIJFTAXKLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O4/c1-32(13-18-2-3-21(12-30)24(29)10-18)26(35)14-34-17-31-25-5-4-20(11-23(25)28(34)37)19-6-8-33(9-7-19)27(36)22-15-38-16-22/h2-3,10,19-20,22-23,25,31H,4-9,11,13-17H2,1H3.
What are the key properties of N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[6-[1-(oxetane-3-carbonyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]acetamide?
N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[6-[1-(oxetane-3-carbonyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]acetamide has a molecular weight of 542.08 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[6-[1-(oxetane-3-carbonyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]acetamide is sourced from PubChem (CID 155818409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).