3-[3-[(3-chlorophenyl)methylamino]-4-morpholin-4-ylquinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C29H27ClN6O2 — CID 135145495

IUPAC3-[3-[(3-chlorophenyl)methylamino]-4-morpholin-4-ylquinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]cc(-c3ccc4ncc(NCc5cccc(Cl)c5)c(N5CCOCC5)c4c3)c2c1
InChIInChI=1S/C29H27ClN6O2/c1-31-29(37)20-13-22-24(16-35-28(22)34-15-20)19-5-6-25-23(12-19)27(36-7-9-38-10-8-36)26(17-33-25)32-14-18-3-2-4-21(30)11-18/h2-6,11-13,15-17,32H,7-10,14H2,1H3,(H,31,37)(H,34,35)
InChIKeyJXTXCAOSUZVJRN-UHFFFAOYSA-N
MW527.03 g/mol
LogP5.24
Rot. Bonds6

About 3-[3-[(3-chlorophenyl)methylamino]-4-morpholin-4-ylquinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

3-[3-[(3-chlorophenyl)methylamino]-4-morpholin-4-ylquinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 135145495) has the molecular formula C29H27ClN6O2 and a molecular weight of 527.03 g/mol. Its IUPAC name is 3-[3-[(3-chlorophenyl)methylamino]-4-morpholin-4-ylquinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[3-[(3-chlorophenyl)methylamino]-4-morpholin-4-ylquinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID135145495
Molecular FormulaC29H27ClN6O2
Molecular Weight527.03 g/mol
Exact Mass526.19
IUPAC Name3-[3-[(3-chlorophenyl)methylamino]-4-morpholin-4-ylquinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]cc(-c3ccc4ncc(NCc5cccc(Cl)c5)c(N5CCOCC5)c4c3)c2c1
InChIInChI=1S/C29H27ClN6O2/c1-31-29(37)20-13-22-24(16-35-28(22)34-15-20)19-5-6-25-23(12-19)27(36-7-9-38-10-8-36)26(17-33-25)32-14-18-3-2-4-21(30)11-18/h2-6,11-13,15-17,32H,7-10,14H2,1H3,(H,31,37)(H,34,35)
InChIKeyJXTXCAOSUZVJRN-UHFFFAOYSA-N
XLogP5.24
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.03
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-chlorophenyl)methylamino]-4-morpholin-4-ylquinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 3-[3-[(3-chlorophenyl)methylamino]-4-morpholin-4-ylquinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 135145495) is 3-[3-[(3-chlorophenyl)methylamino]-4-morpholin-4-ylquinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-[3-[(3-chlorophenyl)methylamino]-4-morpholin-4-ylquinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 3-[3-[(3-chlorophenyl)methylamino]-4-morpholin-4-ylquinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CNC(=O)c1cnc2[nH]cc(-c3ccc4ncc(NCc5cccc(Cl)c5)c(N5CCOCC5)c4c3)c2c1.
What is the InChIKey of 3-[3-[(3-chlorophenyl)methylamino]-4-morpholin-4-ylquinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is JXTXCAOSUZVJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6O2/c1-31-29(37)20-13-22-24(16-35-28(22)34-15-20)19-5-6-25-23(12-19)27(36-7-9-38-10-8-36)26(17-33-25)32-14-18-3-2-4-21(30)11-18/h2-6,11-13,15-17,32H,7-10,14H2,1H3,(H,31,37)(H,34,35).
What are the key properties of 3-[3-[(3-chlorophenyl)methylamino]-4-morpholin-4-ylquinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
3-[3-[(3-chlorophenyl)methylamino]-4-morpholin-4-ylquinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 527.03 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-chlorophenyl)methylamino]-4-morpholin-4-ylquinolin-6-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 135145495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).