(3R)-1-[[8-[(3-bromo-2-methylphenyl)methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol

C21H22BrN3O — CID 157120448

IUPAC(3R)-1-[[8-[(3-bromo-2-methylphenyl)methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
SMILESCc1c(Br)cccc1Cc1nccc2cc(CN3CC[C@@H](O)C3)cnc12
InChIInChI=1S/C21H22BrN3O/c1-14-16(3-2-4-19(14)22)10-20-21-17(5-7-23-20)9-15(11-24-21)12-25-8-6-18(26)13-25/h2-5,7,9,11,18,26H,6,8,10,12-13H2,1H3/t18-/m1/s1
InChIKeyAHXFGWACBIMUTA-GOSISDBHSA-N
MW412.33 g/mol
LogP3.86
Rot. Bonds4

About (3R)-1-[[8-[(3-bromo-2-methylphenyl)methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol

(3R)-1-[[8-[(3-bromo-2-methylphenyl)methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol (PubChem CID 157120448) has the molecular formula C21H22BrN3O and a molecular weight of 412.33 g/mol. Its IUPAC name is (3R)-1-[[8-[(3-bromo-2-methylphenyl)methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[8-[(3-bromo-2-methylphenyl)methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
PubChem CID157120448
Molecular FormulaC21H22BrN3O
Molecular Weight412.33 g/mol
Exact Mass411.09
IUPAC Name(3R)-1-[[8-[(3-bromo-2-methylphenyl)methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
SMILESCc1c(Br)cccc1Cc1nccc2cc(CN3CC[C@@H](O)C3)cnc12
InChIInChI=1S/C21H22BrN3O/c1-14-16(3-2-4-19(14)22)10-20-21-17(5-7-23-20)9-15(11-24-21)12-25-8-6-18(26)13-25/h2-5,7,9,11,18,26H,6,8,10,12-13H2,1H3/t18-/m1/s1
InChIKeyAHXFGWACBIMUTA-GOSISDBHSA-N
XLogP3.86
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
(3R)-1-[[8-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 157356815
8-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]methyl]-1,7-naphthyridine-3-carbaldehyde
CID 160618069
(3R)-1-[[8-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
CID 159898898
(3R)-1-[[8-(2-methylanilino)-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
CID 169284112
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
(3R)-1-[(3-bromo-2-pyridinyl)methyl]pyrrolidin-3-ol
CID 130576098
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
1-[[2-(3-bromo-2-chloroanilino)-4-pyridinyl]methyl]pyrrolidin-3-ol
CID 175067573
ethyl 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]-4-methylpiperidine-4-carboxylate
CID 175877884
(3S)-1-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methyl]-3-methylpyrrolidin-3-ol
CID 135148331
1-[[8-[3-[3-[[7-[(2-hydroxypropylamino)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
CID 135145762

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[8-[(3-bromo-2-methylphenyl)methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[8-[(3-bromo-2-methylphenyl)methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol (CID 157120448) is (3R)-1-[[8-[(3-bromo-2-methylphenyl)methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[8-[(3-bromo-2-methylphenyl)methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[8-[(3-bromo-2-methylphenyl)methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol is Cc1c(Br)cccc1Cc1nccc2cc(CN3CC[C@@H](O)C3)cnc12.
What is the InChIKey of (3R)-1-[[8-[(3-bromo-2-methylphenyl)methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?
The InChIKey is AHXFGWACBIMUTA-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22BrN3O/c1-14-16(3-2-4-19(14)22)10-20-21-17(5-7-23-20)9-15(11-24-21)12-25-8-6-18(26)13-25/h2-5,7,9,11,18,26H,6,8,10,12-13H2,1H3/t18-/m1/s1.
What are the key properties of (3R)-1-[[8-[(3-bromo-2-methylphenyl)methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?
(3R)-1-[[8-[(3-bromo-2-methylphenyl)methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol has a molecular weight of 412.33 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[8-[(3-bromo-2-methylphenyl)methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 157120448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).