2-[[3-(morpholin-4-ylmethyl)-6-pyrrolo[3,2-c]pyridin-1-ylquinolin-4-yl]amino]benzoic acid

C28H25N5O3 — CID 167629684

IUPAC2-[[3-(morpholin-4-ylmethyl)-6-pyrrolo[3,2-c]pyridin-1-ylquinolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1c(CN2CCOCC2)cnc2ccc(-n3ccc4cnccc43)cc12
InChIInChI=1S/C28H25N5O3/c34-28(35)22-3-1-2-4-25(22)31-27-20(18-32-11-13-36-14-12-32)17-30-24-6-5-21(15-23(24)27)33-10-8-19-16-29-9-7-26(19)33/h1-10,15-17H,11-14,18H2,(H,30,31)(H,34,35)
InChIKeyLAILHZQMUAEONP-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.85
Rot. Bonds6

About 2-[[3-(morpholin-4-ylmethyl)-6-pyrrolo[3,2-c]pyridin-1-ylquinolin-4-yl]amino]benzoic acid

2-[[3-(morpholin-4-ylmethyl)-6-pyrrolo[3,2-c]pyridin-1-ylquinolin-4-yl]amino]benzoic acid (PubChem CID 167629684) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[[3-(morpholin-4-ylmethyl)-6-pyrrolo[3,2-c]pyridin-1-ylquinolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-(morpholin-4-ylmethyl)-6-pyrrolo[3,2-c]pyridin-1-ylquinolin-4-yl]amino]benzoic acid
PubChem CID167629684
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC Name2-[[3-(morpholin-4-ylmethyl)-6-pyrrolo[3,2-c]pyridin-1-ylquinolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1c(CN2CCOCC2)cnc2ccc(-n3ccc4cnccc43)cc12
InChIInChI=1S/C28H25N5O3/c34-28(35)22-3-1-2-4-25(22)31-27-20(18-32-11-13-36-14-12-32)17-30-24-6-5-21(15-23(24)27)33-10-8-19-16-29-9-7-26(19)33/h1-10,15-17H,11-14,18H2,(H,30,31)(H,34,35)
InChIKeyLAILHZQMUAEONP-UHFFFAOYSA-N
XLogP4.85
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(morpholin-4-ylmethyl)-6-pyrrolo[3,2-c]pyridin-1-ylquinolin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[3-(morpholin-4-ylmethyl)-6-pyrrolo[3,2-c]pyridin-1-ylquinolin-4-yl]amino]benzoic acid (CID 167629684) is 2-[[3-(morpholin-4-ylmethyl)-6-pyrrolo[3,2-c]pyridin-1-ylquinolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-(morpholin-4-ylmethyl)-6-pyrrolo[3,2-c]pyridin-1-ylquinolin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[3-(morpholin-4-ylmethyl)-6-pyrrolo[3,2-c]pyridin-1-ylquinolin-4-yl]amino]benzoic acid is O=C(O)c1ccccc1Nc1c(CN2CCOCC2)cnc2ccc(-n3ccc4cnccc43)cc12.
What is the InChIKey of 2-[[3-(morpholin-4-ylmethyl)-6-pyrrolo[3,2-c]pyridin-1-ylquinolin-4-yl]amino]benzoic acid?
The InChIKey is LAILHZQMUAEONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c34-28(35)22-3-1-2-4-25(22)31-27-20(18-32-11-13-36-14-12-32)17-30-24-6-5-21(15-23(24)27)33-10-8-19-16-29-9-7-26(19)33/h1-10,15-17H,11-14,18H2,(H,30,31)(H,34,35).
What are the key properties of 2-[[3-(morpholin-4-ylmethyl)-6-pyrrolo[3,2-c]pyridin-1-ylquinolin-4-yl]amino]benzoic acid?
2-[[3-(morpholin-4-ylmethyl)-6-pyrrolo[3,2-c]pyridin-1-ylquinolin-4-yl]amino]benzoic acid has a molecular weight of 479.54 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(morpholin-4-ylmethyl)-6-pyrrolo[3,2-c]pyridin-1-ylquinolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 167629684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).