(3S)-1-[[7-chloro-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C40H39ClN6O4 — CID 135147774

IUPAC(3S)-1-[[7-chloro-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(Nc2nccc3cc(CN4CC[C@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(Cl)c3o2)c1C
InChIInChI=1S/C40H39ClN6O4/c1-23-30(5-3-7-32(23)39-45-35-17-25(16-33(41)37(35)51-39)19-46-13-10-28(21-46)40(49)50)31-6-4-8-34(24(31)2)44-38-36-27(9-12-42-38)15-26(18-43-36)20-47-14-11-29(48)22-47/h3-9,12,15-18,28-29,48H,10-11,13-14,19-22H2,1-2H3,(H,42,44)(H,49,50)/t28-,29-/m0/s1
InChIKeyQHBJQFGBHQLQHK-VMPREFPWSA-N
MW703.24 g/mol
LogP7.59
Rot. Bonds9

About (3S)-1-[[7-chloro-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3S)-1-[[7-chloro-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135147774) has the molecular formula C40H39ClN6O4 and a molecular weight of 703.24 g/mol. Its IUPAC name is (3S)-1-[[7-chloro-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[[7-chloro-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID135147774
Molecular FormulaC40H39ClN6O4
Molecular Weight703.24 g/mol
Exact Mass702.27
IUPAC Name(3S)-1-[[7-chloro-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(Nc2nccc3cc(CN4CC[C@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(Cl)c3o2)c1C
InChIInChI=1S/C40H39ClN6O4/c1-23-30(5-3-7-32(23)39-45-35-17-25(16-33(41)37(35)51-39)19-46-13-10-28(21-46)40(49)50)31-6-4-8-34(24(31)2)44-38-36-27(9-12-42-38)15-26(18-43-36)20-47-14-11-29(48)22-47/h3-9,12,15-18,28-29,48H,10-11,13-14,19-22H2,1-2H3,(H,42,44)(H,49,50)/t28-,29-/m0/s1
InChIKeyQHBJQFGBHQLQHK-VMPREFPWSA-N
XLogP7.59
TPSA127.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.24
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S)-1-[[7-chloro-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[7-chloro-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[[7-chloro-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 135147774) is (3S)-1-[[7-chloro-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[[7-chloro-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[[7-chloro-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(Nc2nccc3cc(CN4CC[C@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(Cl)c3o2)c1C.
What is the InChIKey of (3S)-1-[[7-chloro-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QHBJQFGBHQLQHK-VMPREFPWSA-N. The full InChI is InChI=1S/C40H39ClN6O4/c1-23-30(5-3-7-32(23)39-45-35-17-25(16-33(41)37(35)51-39)19-46-13-10-28(21-46)40(49)50)31-6-4-8-34(24(31)2)44-38-36-27(9-12-42-38)15-26(18-43-36)20-47-14-11-29(48)22-47/h3-9,12,15-18,28-29,48H,10-11,13-14,19-22H2,1-2H3,(H,42,44)(H,49,50)/t28-,29-/m0/s1.
What are the key properties of (3S)-1-[[7-chloro-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[[7-chloro-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 703.24 g/mol, XLogP of 7.59, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[7-chloro-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135147774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).