1-[[7-bromo-4-[(4-methylpiperazin-1-yl)methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione;3-methoxybenzaldehyde

C29H32BrN5O4 — CID 143772229

IUPAC1-[[7-bromo-4-[(4-methylpiperazin-1-yl)methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione;3-methoxybenzaldehyde
SMILESCC1=C(C)C(=O)N(Nc2cc(CN3CCN(C)CC3)c3ccc(Br)cc3n2)C1=O.COc1cccc(C=O)c1
InChIInChI=1S/C21H24BrN5O2.C8H8O2/c1-13-14(2)21(29)27(20(13)28)24-19-10-15(12-26-8-6-25(3)7-9-26)17-5-4-16(22)11-18(17)23-19;1-10-8-4-2-3-7(5-8)6-9/h4-5,10-11H,6-9,12H2,1-3H3,(H,23,24);2-6H,1H3
InChIKeyBCPHTIVHEJWQHX-UHFFFAOYSA-N
MW594.51 g/mol
LogP4.28
Rot. Bonds6

About 1-[[7-bromo-4-[(4-methylpiperazin-1-yl)methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione;3-methoxybenzaldehyde

1-[[7-bromo-4-[(4-methylpiperazin-1-yl)methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione;3-methoxybenzaldehyde (PubChem CID 143772229) has the molecular formula C29H32BrN5O4 and a molecular weight of 594.51 g/mol. Its IUPAC name is 1-[[7-bromo-4-[(4-methylpiperazin-1-yl)methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione;3-methoxybenzaldehyde.

Molecular Properties

Compound Name1-[[7-bromo-4-[(4-methylpiperazin-1-yl)methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione;3-methoxybenzaldehyde
PubChem CID143772229
Molecular FormulaC29H32BrN5O4
Molecular Weight594.51 g/mol
Exact Mass593.16
IUPAC Name1-[[7-bromo-4-[(4-methylpiperazin-1-yl)methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione;3-methoxybenzaldehyde
SMILESCC1=C(C)C(=O)N(Nc2cc(CN3CCN(C)CC3)c3ccc(Br)cc3n2)C1=O.COc1cccc(C=O)c1
InChIInChI=1S/C21H24BrN5O2.C8H8O2/c1-13-14(2)21(29)27(20(13)28)24-19-10-15(12-26-8-6-25(3)7-9-26)17-5-4-16(22)11-18(17)23-19;1-10-8-4-2-3-7(5-8)6-9/h4-5,10-11H,6-9,12H2,1-3H3,(H,23,24);2-6H,1H3
InChIKeyBCPHTIVHEJWQHX-UHFFFAOYSA-N
XLogP4.28
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-bromo-4-[(4-methylpiperazin-1-yl)methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione;3-methoxybenzaldehyde?
The IUPAC name of 1-[[7-bromo-4-[(4-methylpiperazin-1-yl)methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione;3-methoxybenzaldehyde (CID 143772229) is 1-[[7-bromo-4-[(4-methylpiperazin-1-yl)methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione;3-methoxybenzaldehyde.
What is the SMILES notation for 1-[[7-bromo-4-[(4-methylpiperazin-1-yl)methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione;3-methoxybenzaldehyde?
The canonical SMILES for 1-[[7-bromo-4-[(4-methylpiperazin-1-yl)methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione;3-methoxybenzaldehyde is CC1=C(C)C(=O)N(Nc2cc(CN3CCN(C)CC3)c3ccc(Br)cc3n2)C1=O.COc1cccc(C=O)c1.
What is the InChIKey of 1-[[7-bromo-4-[(4-methylpiperazin-1-yl)methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione;3-methoxybenzaldehyde?
The InChIKey is BCPHTIVHEJWQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O2.C8H8O2/c1-13-14(2)21(29)27(20(13)28)24-19-10-15(12-26-8-6-25(3)7-9-26)17-5-4-16(22)11-18(17)23-19;1-10-8-4-2-3-7(5-8)6-9/h4-5,10-11H,6-9,12H2,1-3H3,(H,23,24);2-6H,1H3.
What are the key properties of 1-[[7-bromo-4-[(4-methylpiperazin-1-yl)methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione;3-methoxybenzaldehyde?
1-[[7-bromo-4-[(4-methylpiperazin-1-yl)methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione;3-methoxybenzaldehyde has a molecular weight of 594.51 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-bromo-4-[(4-methylpiperazin-1-yl)methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione;3-methoxybenzaldehyde is sourced from PubChem (CID 143772229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).