3-[8-methyl-7-[2-[1-(2-methylpropyl)piperidin-4-yl]-8-(1H-pyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-5-yl]pyrrolo[2,3-c][2,6]naphthyridin-9-yl]benzoic acid

C41H38N8O2 — CID 168926690

IUPAC3-[8-methyl-7-[2-[1-(2-methylpropyl)piperidin-4-yl]-8-(1H-pyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-5-yl]pyrrolo[2,3-c][2,6]naphthyridin-9-yl]benzoic acid
SMILESCc1c(-c2cccc(C(=O)O)c2)c2c3cnccc3cnc2n1-c1nc2[nH]c(C3CCN(CC(C)C)CC3)cc2c2cc(-c3cn[nH]c3)ccc12
InChIInChI=1S/C41H38N8O2/c1-23(2)22-48-13-10-25(11-14-48)35-17-33-32-16-26(30-19-44-45-20-30)7-8-31(32)39(47-38(33)46-35)49-24(3)36(27-5-4-6-28(15-27)41(50)51)37-34-21-42-12-9-29(34)18-43-40(37)49/h4-9,12,15-21,23,25H,10-11,13-14,22H2,1-3H3,(H,44,45)(H,46,47)(H,50,51)
InChIKeyXCVVOEPKHYYPKA-UHFFFAOYSA-N
MW674.81 g/mol
LogP8.50
Rot. Bonds7

About 3-[8-methyl-7-[2-[1-(2-methylpropyl)piperidin-4-yl]-8-(1H-pyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-5-yl]pyrrolo[2,3-c][2,6]naphthyridin-9-yl]benzoic acid

3-[8-methyl-7-[2-[1-(2-methylpropyl)piperidin-4-yl]-8-(1H-pyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-5-yl]pyrrolo[2,3-c][2,6]naphthyridin-9-yl]benzoic acid (PubChem CID 168926690) has the molecular formula C41H38N8O2 and a molecular weight of 674.81 g/mol. Its IUPAC name is 3-[8-methyl-7-[2-[1-(2-methylpropyl)piperidin-4-yl]-8-(1H-pyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-5-yl]pyrrolo[2,3-c][2,6]naphthyridin-9-yl]benzoic acid.

Molecular Properties

Compound Name3-[8-methyl-7-[2-[1-(2-methylpropyl)piperidin-4-yl]-8-(1H-pyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-5-yl]pyrrolo[2,3-c][2,6]naphthyridin-9-yl]benzoic acid
PubChem CID168926690
Molecular FormulaC41H38N8O2
Molecular Weight674.81 g/mol
Exact Mass674.31
IUPAC Name3-[8-methyl-7-[2-[1-(2-methylpropyl)piperidin-4-yl]-8-(1H-pyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-5-yl]pyrrolo[2,3-c][2,6]naphthyridin-9-yl]benzoic acid
SMILESCc1c(-c2cccc(C(=O)O)c2)c2c3cnccc3cnc2n1-c1nc2[nH]c(C3CCN(CC(C)C)CC3)cc2c2cc(-c3cn[nH]c3)ccc12
InChIInChI=1S/C41H38N8O2/c1-23(2)22-48-13-10-25(11-14-48)35-17-33-32-16-26(30-19-44-45-20-30)7-8-31(32)39(47-38(33)46-35)49-24(3)36(27-5-4-6-28(15-27)41(50)51)37-34-21-42-12-9-29(34)18-43-40(37)49/h4-9,12,15-21,23,25H,10-11,13-14,22H2,1-3H3,(H,44,45)(H,46,47)(H,50,51)
InChIKeyXCVVOEPKHYYPKA-UHFFFAOYSA-N
XLogP8.50
TPSA128.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.81
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[8-methyl-7-[2-[1-(2-methylpropyl)piperidin-4-yl]-8-(1H-pyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-5-yl]pyrrolo[2,3-c][2,6]naphthyridin-9-yl]benzoic acid?
The IUPAC name of 3-[8-methyl-7-[2-[1-(2-methylpropyl)piperidin-4-yl]-8-(1H-pyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-5-yl]pyrrolo[2,3-c][2,6]naphthyridin-9-yl]benzoic acid (CID 168926690) is 3-[8-methyl-7-[2-[1-(2-methylpropyl)piperidin-4-yl]-8-(1H-pyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-5-yl]pyrrolo[2,3-c][2,6]naphthyridin-9-yl]benzoic acid.
What is the SMILES notation for 3-[8-methyl-7-[2-[1-(2-methylpropyl)piperidin-4-yl]-8-(1H-pyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-5-yl]pyrrolo[2,3-c][2,6]naphthyridin-9-yl]benzoic acid?
The canonical SMILES for 3-[8-methyl-7-[2-[1-(2-methylpropyl)piperidin-4-yl]-8-(1H-pyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-5-yl]pyrrolo[2,3-c][2,6]naphthyridin-9-yl]benzoic acid is Cc1c(-c2cccc(C(=O)O)c2)c2c3cnccc3cnc2n1-c1nc2[nH]c(C3CCN(CC(C)C)CC3)cc2c2cc(-c3cn[nH]c3)ccc12.
What is the InChIKey of 3-[8-methyl-7-[2-[1-(2-methylpropyl)piperidin-4-yl]-8-(1H-pyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-5-yl]pyrrolo[2,3-c][2,6]naphthyridin-9-yl]benzoic acid?
The InChIKey is XCVVOEPKHYYPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N8O2/c1-23(2)22-48-13-10-25(11-14-48)35-17-33-32-16-26(30-19-44-45-20-30)7-8-31(32)39(47-38(33)46-35)49-24(3)36(27-5-4-6-28(15-27)41(50)51)37-34-21-42-12-9-29(34)18-43-40(37)49/h4-9,12,15-21,23,25H,10-11,13-14,22H2,1-3H3,(H,44,45)(H,46,47)(H,50,51).
What are the key properties of 3-[8-methyl-7-[2-[1-(2-methylpropyl)piperidin-4-yl]-8-(1H-pyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-5-yl]pyrrolo[2,3-c][2,6]naphthyridin-9-yl]benzoic acid?
3-[8-methyl-7-[2-[1-(2-methylpropyl)piperidin-4-yl]-8-(1H-pyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-5-yl]pyrrolo[2,3-c][2,6]naphthyridin-9-yl]benzoic acid has a molecular weight of 674.81 g/mol, XLogP of 8.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-methyl-7-[2-[1-(2-methylpropyl)piperidin-4-yl]-8-(1H-pyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-5-yl]pyrrolo[2,3-c][2,6]naphthyridin-9-yl]benzoic acid is sourced from PubChem (CID 168926690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).