2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde

C36H33F2N5O5 — CID 59216437

IUPAC2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde
SMILESCn1cc(-c2cccc(N3CCc4cc(C5(C(F)F)CC5)ccc4C3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C36H33F2N5O5/c1-41-20-24(18-29(34(41)47)40-31-8-5-23(19-39-31)32(45)42-13-15-48-16-14-42)26-3-2-4-30(28(26)21-44)43-12-9-22-17-25(6-7-27(22)33(43)46)36(10-11-36)35(37)38/h2-8,17-21,35H,9-16H2,1H3,(H,39,40)
InChIKeyPMGKFMGHROHWGU-UHFFFAOYSA-N
MW653.69 g/mol
LogP4.98
Rot. Bonds8

About 2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde

2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde (PubChem CID 59216437) has the molecular formula C36H33F2N5O5 and a molecular weight of 653.69 g/mol. Its IUPAC name is 2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde.

Molecular Properties

Compound Name2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde
PubChem CID59216437
Molecular FormulaC36H33F2N5O5
Molecular Weight653.69 g/mol
Exact Mass653.24
IUPAC Name2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde
SMILESCn1cc(-c2cccc(N3CCc4cc(C5(C(F)F)CC5)ccc4C3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C36H33F2N5O5/c1-41-20-24(18-29(34(41)47)40-31-8-5-23(19-39-31)32(45)42-13-15-48-16-14-42)26-3-2-4-30(28(26)21-44)43-12-9-22-17-25(6-7-27(22)33(43)46)36(10-11-36)35(37)38/h2-8,17-21,35H,9-16H2,1H3,(H,39,40)
InChIKeyPMGKFMGHROHWGU-UHFFFAOYSA-N
XLogP4.98
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.69
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde?
The IUPAC name of 2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde (CID 59216437) is 2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde.
What is the SMILES notation for 2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde?
The canonical SMILES for 2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde is Cn1cc(-c2cccc(N3CCc4cc(C5(C(F)F)CC5)ccc4C3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.
What is the InChIKey of 2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde?
The InChIKey is PMGKFMGHROHWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F2N5O5/c1-41-20-24(18-29(34(41)47)40-31-8-5-23(19-39-31)32(45)42-13-15-48-16-14-42)26-3-2-4-30(28(26)21-44)43-12-9-22-17-25(6-7-27(22)33(43)46)36(10-11-36)35(37)38/h2-8,17-21,35H,9-16H2,1H3,(H,39,40).
What are the key properties of 2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde?
2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde has a molecular weight of 653.69 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde is sourced from PubChem (CID 59216437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).