N-[[(3R)-5-[5-[3-[(dimethylamino)methyl]anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide

C30H36N4O5 — CID 134812709

IUPACN-[[(3R)-5-[5-[3-[(dimethylamino)methyl]anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide
SMILESCOc1nc(-c2cccc3c2O[C@H](CNC(=O)C2CCOCC2)CO3)ccc1Nc1cccc(CN(C)C)c1
InChIInChI=1S/C30H36N4O5/c1-34(2)18-20-6-4-7-22(16-20)32-26-11-10-25(33-30(26)36-3)24-8-5-9-27-28(24)39-23(19-38-27)17-31-29(35)21-12-14-37-15-13-21/h4-11,16,21,23,32H,12-15,17-19H2,1-3H3,(H,31,35)/t23-/m1/s1
InChIKeyFZJOWQUOIQPJIY-HSZRJFAPSA-N
MW532.64 g/mol
LogP4.24
Rot. Bonds9

About N-[[(3R)-5-[5-[3-[(dimethylamino)methyl]anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide

N-[[(3R)-5-[5-[3-[(dimethylamino)methyl]anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide (PubChem CID 134812709) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is N-[[(3R)-5-[5-[3-[(dimethylamino)methyl]anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-5-[5-[3-[(dimethylamino)methyl]anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide
PubChem CID134812709
Molecular FormulaC30H36N4O5
Molecular Weight532.64 g/mol
Exact Mass532.27
IUPAC NameN-[[(3R)-5-[5-[3-[(dimethylamino)methyl]anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide
SMILESCOc1nc(-c2cccc3c2O[C@H](CNC(=O)C2CCOCC2)CO3)ccc1Nc1cccc(CN(C)C)c1
InChIInChI=1S/C30H36N4O5/c1-34(2)18-20-6-4-7-22(16-20)32-26-11-10-25(33-30(26)36-3)24-8-5-9-27-28(24)39-23(19-38-27)17-31-29(35)21-12-14-37-15-13-21/h4-11,16,21,23,32H,12-15,17-19H2,1-3H3,(H,31,35)/t23-/m1/s1
InChIKeyFZJOWQUOIQPJIY-HSZRJFAPSA-N
XLogP4.24
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[(3R)-5-[5-[3-[(dimethylamino)methyl]anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide with MolForge

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Related Compounds

RAS inhibitor Abd-7
CID 134812710
N-[(4-ethylphenyl)methyl]-4-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-4-oxobutanamide
CID 16024332
N-[2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethyl]acetamide
CID 166634435
4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 134812708
N-[2-[[6-[(1S,2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]cyclopropyl]-2-methoxy-3-pyridinyl]methylamino]ethyl]acetamide
CID 178315243
4-[2-(dimethylamino)ethoxy]-2-fluoro-N-[[5-(6-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 139349347
4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide
CID 139356046
6-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]phenyl]-2-methoxypyridin-3-amine
CID 139356098
3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide
CID 139356112
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-(5-fluoro-2-methoxyquinolin-8-yl)piperidine-4-carboxamide
CID 140108791
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-(7-fluoro-2-methoxyquinolin-8-yl)piperidine-4-carboxamide
CID 140108918
[1-Amino-2-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl-methylamino]ethyl] 2,2,2-trifluoroacetate
CID 170355682

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-5-[5-[3-[(dimethylamino)methyl]anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide?
The IUPAC name of N-[[(3R)-5-[5-[3-[(dimethylamino)methyl]anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide (CID 134812709) is N-[[(3R)-5-[5-[3-[(dimethylamino)methyl]anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[[(3R)-5-[5-[3-[(dimethylamino)methyl]anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide?
The canonical SMILES for N-[[(3R)-5-[5-[3-[(dimethylamino)methyl]anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide is COc1nc(-c2cccc3c2O[C@H](CNC(=O)C2CCOCC2)CO3)ccc1Nc1cccc(CN(C)C)c1.
What is the InChIKey of N-[[(3R)-5-[5-[3-[(dimethylamino)methyl]anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide?
The InChIKey is FZJOWQUOIQPJIY-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-34(2)18-20-6-4-7-22(16-20)32-26-11-10-25(33-30(26)36-3)24-8-5-9-27-28(24)39-23(19-38-27)17-31-29(35)21-12-14-37-15-13-21/h4-11,16,21,23,32H,12-15,17-19H2,1-3H3,(H,31,35)/t23-/m1/s1.
What are the key properties of N-[[(3R)-5-[5-[3-[(dimethylamino)methyl]anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide?
N-[[(3R)-5-[5-[3-[(dimethylamino)methyl]anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide has a molecular weight of 532.64 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-5-[5-[3-[(dimethylamino)methyl]anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 134812709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).