N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide

C25H28N4O3 — CID 28811940

IUPACN-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
SMILESCc1nc(N2CCC(C(=O)NCC[C@@H]3COc4ccccc4O3)CC2)nc2ccccc12
InChIInChI=1S/C25H28N4O3/c1-17-20-6-2-3-7-21(20)28-25(27-17)29-14-11-18(12-15-29)24(30)26-13-10-19-16-31-22-8-4-5-9-23(22)32-19/h2-9,18-19H,10-16H2,1H3,(H,26,30)/t19-/m1/s1
InChIKeyUWKFJNFHGFXQGL-LJQANCHMSA-N
MW432.52 g/mol
LogP3.50
Rot. Bonds5

About N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide

N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide (PubChem CID 28811940) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
PubChem CID28811940
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC NameN-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
SMILESCc1nc(N2CCC(C(=O)NCC[C@@H]3COc4ccccc4O3)CC2)nc2ccccc12
InChIInChI=1S/C25H28N4O3/c1-17-20-6-2-3-7-21(20)28-25(27-17)29-14-11-18(12-15-29)24(30)26-13-10-19-16-31-22-8-4-5-9-23(22)32-19/h2-9,18-19H,10-16H2,1H3,(H,26,30)/t19-/m1/s1
InChIKeyUWKFJNFHGFXQGL-LJQANCHMSA-N
XLogP3.50
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-propan-2-ylpiperidine-4-carboxamide
CID 95142240
(2S)-N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide
CID 124756104
1-(4-methylquinazolin-2-yl)-N-(2-naphthalen-2-ylethyl)piperidine-4-carboxamide
CID 26275494
1-(1,3-benzoxazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide
CID 16594880
(3R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 124808633
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45198595
(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 124808634
N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
CID 42379160
1-(4-methylquinazolin-2-yl)-N-[[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]piperidine-4-carboxamide
CID 98586407
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine
CID 45237200
N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-methyl-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
CID 26279594

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide (CID 28811940) is N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide is Cc1nc(N2CCC(C(=O)NCC[C@@H]3COc4ccccc4O3)CC2)nc2ccccc12.
What is the InChIKey of N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide?
The InChIKey is UWKFJNFHGFXQGL-LJQANCHMSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-17-20-6-2-3-7-21(20)28-25(27-17)29-14-11-18(12-15-29)24(30)26-13-10-19-16-31-22-8-4-5-9-23(22)32-19/h2-9,18-19H,10-16H2,1H3,(H,26,30)/t19-/m1/s1.
What are the key properties of N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide?
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 28811940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).