2-(dimethylamino)-1-[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone

C36H39N7O2 — CID 142389165

IUPAC2-(dimethylamino)-1-[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone
SMILESCc1c(Nc2nccc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(-c2nc3c(o2)CN(C(=O)CN(C)C)C3)c1C
InChIInChI=1S/C36H39N7O2/c1-23-27(9-7-11-29(23)36-40-31-20-43(21-32(31)45-36)33(44)22-41(3)4)28-10-8-12-30(24(28)2)39-35-34-26(13-14-37-35)17-25(18-38-34)19-42-15-5-6-16-42/h7-14,17-18H,5-6,15-16,19-22H2,1-4H3,(H,37,39)
InChIKeyAOTAFTKPMYJBRD-UHFFFAOYSA-N
MW601.76 g/mol
LogP6.31
Rot. Bonds8

About 2-(dimethylamino)-1-[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone

2-(dimethylamino)-1-[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone (PubChem CID 142389165) has the molecular formula C36H39N7O2 and a molecular weight of 601.76 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone
PubChem CID142389165
Molecular FormulaC36H39N7O2
Molecular Weight601.76 g/mol
Exact Mass601.32
IUPAC Name2-(dimethylamino)-1-[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone
SMILESCc1c(Nc2nccc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(-c2nc3c(o2)CN(C(=O)CN(C)C)C3)c1C
InChIInChI=1S/C36H39N7O2/c1-23-27(9-7-11-29(23)36-40-31-20-43(21-32(31)45-36)33(44)22-41(3)4)28-10-8-12-30(24(28)2)39-35-34-26(13-14-37-35)17-25(18-38-34)19-42-15-5-6-16-42/h7-14,17-18H,5-6,15-16,19-22H2,1-4H3,(H,37,39)
InChIKeyAOTAFTKPMYJBRD-UHFFFAOYSA-N
XLogP6.31
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.76
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(dimethylamino)-1-[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone with MolForge

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Related Compounds

2-(dimethylamino)-1-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone
CID 158932429
8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridine-3-carbaldehyde
CID 135165280
2-(dimethylamino)-1-[2-[2-methyl-3-[2-methyl-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]ethanone
CID 175711284
[1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-yl]-phosphanylmethanone
CID 170078466
1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
CID 135145756
N-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-2-(pyrrolidin-1-ylmethyl)pyrido[3,4-b]pyrazin-5-amine
CID 135173836
N-[2-chloro-3-[2-chloro-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-amine
CID 135174096
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 135147785
1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]-N-methylpiperidine-4-carboxamide
CID 175878045
2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(piperidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 175787406
N-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]phenyl]-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-amine
CID 166672808
acetaldehyde;ethane;N-[2-methyl-3-[2-methyl-3-[4-methyl-5-(methylaminomethyl)-1,3-thiazol-2-yl]phenyl]phenyl]-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-amine
CID 142389143

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone (CID 142389165) is 2-(dimethylamino)-1-[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone is Cc1c(Nc2nccc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(-c2nc3c(o2)CN(C(=O)CN(C)C)C3)c1C.
What is the InChIKey of 2-(dimethylamino)-1-[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone?
The InChIKey is AOTAFTKPMYJBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O2/c1-23-27(9-7-11-29(23)36-40-31-20-43(21-32(31)45-36)33(44)22-41(3)4)28-10-8-12-30(24(28)2)39-35-34-26(13-14-37-35)17-25(18-38-34)19-42-15-5-6-16-42/h7-14,17-18H,5-6,15-16,19-22H2,1-4H3,(H,37,39).
What are the key properties of 2-(dimethylamino)-1-[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone?
2-(dimethylamino)-1-[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone has a molecular weight of 601.76 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone is sourced from PubChem (CID 142389165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).