3-[(3S)-3-(4-aminoanilino)-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one

C26H23N3O5 — CID 54693977

IUPAC3-[(3S)-3-(4-aminoanilino)-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
SMILESCn1c(=O)c(C(=O)C[C@H](Nc2ccc(N)cc2)c2ccc3c(c2)OCO3)c(O)c2ccccc21
InChIInChI=1S/C26H23N3O5/c1-29-20-5-3-2-4-18(20)25(31)24(26(29)32)21(30)13-19(28-17-9-7-16(27)8-10-17)15-6-11-22-23(12-15)34-14-33-22/h2-12,19,28,31H,13-14,27H2,1H3/t19-/m0/s1
InChIKeyBKGUDIPKEGVMCS-IBGZPJMESA-N
MW457.49 g/mol
LogP3.98
Rot. Bonds6

About 3-[(3S)-3-(4-aminoanilino)-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one

3-[(3S)-3-(4-aminoanilino)-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one (PubChem CID 54693977) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is 3-[(3S)-3-(4-aminoanilino)-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[(3S)-3-(4-aminoanilino)-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
PubChem CID54693977
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name3-[(3S)-3-(4-aminoanilino)-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
SMILESCn1c(=O)c(C(=O)C[C@H](Nc2ccc(N)cc2)c2ccc3c(c2)OCO3)c(O)c2ccccc21
InChIInChI=1S/C26H23N3O5/c1-29-20-5-3-2-4-18(20)25(31)24(26(29)32)21(30)13-19(28-17-9-7-16(27)8-10-17)15-6-11-22-23(12-15)34-14-33-22/h2-12,19,28,31H,13-14,27H2,1H3/t19-/m0/s1
InChIKeyBKGUDIPKEGVMCS-IBGZPJMESA-N
XLogP3.98
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[3-(1,3-benzodioxol-5-yl)-3-(4-methoxyanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54710538
4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide
CID 163159733
3-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(3-nitroanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747515
3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54740664
3-[3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54716445
3-[3-(furan-2-yl)-3-[4-[hydroxy(oxido)amino]anilino]propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 163141526
4-[[(1S)-1-(furan-2-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide
CID 163141527
3-[(3S)-3-[4-(dimethylamino)phenyl]-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747486
3-[(3S)-3-amino-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747504
3-[(3S)-3-amino-3-(4-chlorophenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747502
3-[(3R)-3-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747487
3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54693968

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(4-aminoanilino)-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
The IUPAC name of 3-[(3S)-3-(4-aminoanilino)-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one (CID 54693977) is 3-[(3S)-3-(4-aminoanilino)-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one.
What is the SMILES notation for 3-[(3S)-3-(4-aminoanilino)-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
The canonical SMILES for 3-[(3S)-3-(4-aminoanilino)-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one is Cn1c(=O)c(C(=O)C[C@H](Nc2ccc(N)cc2)c2ccc3c(c2)OCO3)c(O)c2ccccc21.
What is the InChIKey of 3-[(3S)-3-(4-aminoanilino)-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
The InChIKey is BKGUDIPKEGVMCS-IBGZPJMESA-N. The full InChI is InChI=1S/C26H23N3O5/c1-29-20-5-3-2-4-18(20)25(31)24(26(29)32)21(30)13-19(28-17-9-7-16(27)8-10-17)15-6-11-22-23(12-15)34-14-33-22/h2-12,19,28,31H,13-14,27H2,1H3/t19-/m0/s1.
What are the key properties of 3-[(3S)-3-(4-aminoanilino)-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
3-[(3S)-3-(4-aminoanilino)-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one has a molecular weight of 457.49 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(4-aminoanilino)-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one is sourced from PubChem (CID 54693977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).