(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(7-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C40H49FN4O4 — CID 86579208

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(7-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(CN3CCc4ccc(N5CCCCC5)cc4C3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C40H49FN4O4/c1-24-30-11-10-18-48-36(30)33(41)21-31(24)35-32-20-29(43(6)38(32)42-25(2)34(35)37(39(46)47)49-40(3,4)5)23-44-17-14-26-12-13-28(19-27(26)22-44)45-15-8-7-9-16-45/h12-13,19-21,37H,7-11,14-18,22-23H2,1-6H3,(H,46,47)/t37-/m0/s1
InChIKeySCEAVQOWZAOSGC-QNGWXLTQSA-N
MW668.85 g/mol
LogP7.81
Rot. Bonds7

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(7-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(7-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86579208) has the molecular formula C40H49FN4O4 and a molecular weight of 668.85 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(7-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(7-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86579208
Molecular FormulaC40H49FN4O4
Molecular Weight668.85 g/mol
Exact Mass668.37
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(7-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(CN3CCc4ccc(N5CCCCC5)cc4C3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C40H49FN4O4/c1-24-30-11-10-18-48-36(30)33(41)21-31(24)35-32-20-29(43(6)38(32)42-25(2)34(35)37(39(46)47)49-40(3,4)5)23-44-17-14-26-12-13-28(19-27(26)22-44)45-15-8-7-9-16-45/h12-13,19-21,37H,7-11,14-18,22-23H2,1-6H3,(H,46,47)/t37-/m0/s1
InChIKeySCEAVQOWZAOSGC-QNGWXLTQSA-N
XLogP7.81
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.85
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(7-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(7-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(7-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86579208) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(7-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(7-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(7-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(CN3CCc4ccc(N5CCCCC5)cc4C3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(7-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is SCEAVQOWZAOSGC-QNGWXLTQSA-N. The full InChI is InChI=1S/C40H49FN4O4/c1-24-30-11-10-18-48-36(30)33(41)21-31(24)35-32-20-29(43(6)38(32)42-25(2)34(35)37(39(46)47)49-40(3,4)5)23-44-17-14-26-12-13-28(19-27(26)22-44)45-15-8-7-9-16-45/h12-13,19-21,37H,7-11,14-18,22-23H2,1-6H3,(H,46,47)/t37-/m0/s1.
What are the key properties of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(7-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(7-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 668.85 g/mol, XLogP of 7.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(7-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86579208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).