2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde

C31H29N5O7S — CID 90391270

IUPAC2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde
SMILESCn1nc(-c2cccc(N3CCOc4cc(C(C)(C)C=O)ccc4C3=O)c2C=O)cc(Nc2ccc(S(C)(=O)=O)cn2)c1=O
InChIInChI=1S/C31H29N5O7S/c1-31(2,18-38)19-8-10-22-27(14-19)43-13-12-36(29(22)39)26-7-5-6-21(23(26)17-37)24-15-25(30(40)35(3)34-24)33-28-11-9-20(16-32-28)44(4,41)42/h5-11,14-18H,12-13H2,1-4H3,(H,32,33)
InChIKeyBMBIGCFUNDCENJ-UHFFFAOYSA-N
MW615.67 g/mol
LogP3.32
Rot. Bonds8

About 2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde

2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde (PubChem CID 90391270) has the molecular formula C31H29N5O7S and a molecular weight of 615.67 g/mol. Its IUPAC name is 2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde.

Molecular Properties

Compound Name2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde
PubChem CID90391270
Molecular FormulaC31H29N5O7S
Molecular Weight615.67 g/mol
Exact Mass615.18
IUPAC Name2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde
SMILESCn1nc(-c2cccc(N3CCOc4cc(C(C)(C)C=O)ccc4C3=O)c2C=O)cc(Nc2ccc(S(C)(=O)=O)cn2)c1=O
InChIInChI=1S/C31H29N5O7S/c1-31(2,18-38)19-8-10-22-27(14-19)43-13-12-36(29(22)39)26-7-5-6-21(23(26)17-37)24-15-25(30(40)35(3)34-24)33-28-11-9-20(16-32-28)44(4,41)42/h5-11,14-18H,12-13H2,1-4H3,(H,32,33)
InChIKeyBMBIGCFUNDCENJ-UHFFFAOYSA-N
XLogP3.32
TPSA157.63 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.67
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde?
The IUPAC name of 2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde (CID 90391270) is 2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde.
What is the SMILES notation for 2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde?
The canonical SMILES for 2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde is Cn1nc(-c2cccc(N3CCOc4cc(C(C)(C)C=O)ccc4C3=O)c2C=O)cc(Nc2ccc(S(C)(=O)=O)cn2)c1=O.
What is the InChIKey of 2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde?
The InChIKey is BMBIGCFUNDCENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O7S/c1-31(2,18-38)19-8-10-22-27(14-19)43-13-12-36(29(22)39)26-7-5-6-21(23(26)17-37)24-15-25(30(40)35(3)34-24)33-28-11-9-20(16-32-28)44(4,41)42/h5-11,14-18H,12-13H2,1-4H3,(H,32,33).
What are the key properties of 2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde?
2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde has a molecular weight of 615.67 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde is sourced from PubChem (CID 90391270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).