3-[4-(isoquinolin-1-ylamino)phenyl]-2-[[2-[methyl(propan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]propanoic acid

C26H26N4O4 — CID 18669181

IUPAC3-[4-(isoquinolin-1-ylamino)phenyl]-2-[[2-[methyl(propan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]propanoic acid
SMILESCC(C)N(C)c1c(NC(Cc2ccc(Nc3nccc4ccccc34)cc2)C(=O)O)c(=O)c1=O
InChIInChI=1S/C26H26N4O4/c1-15(2)30(3)22-21(23(31)24(22)32)29-20(26(33)34)14-16-8-10-18(11-9-16)28-25-19-7-5-4-6-17(19)12-13-27-25/h4-13,15,20,29H,14H2,1-3H3,(H,27,28)(H,33,34)
InChIKeyKEWRRFUFQQKYKB-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.53
Rot. Bonds9

About 3-[4-(isoquinolin-1-ylamino)phenyl]-2-[[2-[methyl(propan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]propanoic acid

3-[4-(isoquinolin-1-ylamino)phenyl]-2-[[2-[methyl(propan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]propanoic acid (PubChem CID 18669181) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-[4-(isoquinolin-1-ylamino)phenyl]-2-[[2-[methyl(propan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(isoquinolin-1-ylamino)phenyl]-2-[[2-[methyl(propan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]propanoic acid
PubChem CID18669181
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name3-[4-(isoquinolin-1-ylamino)phenyl]-2-[[2-[methyl(propan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]propanoic acid
SMILESCC(C)N(C)c1c(NC(Cc2ccc(Nc3nccc4ccccc34)cc2)C(=O)O)c(=O)c1=O
InChIInChI=1S/C26H26N4O4/c1-15(2)30(3)22-21(23(31)24(22)32)29-20(26(33)34)14-16-8-10-18(11-9-16)28-25-19-7-5-4-6-17(19)12-13-27-25/h4-13,15,20,29H,14H2,1-3H3,(H,27,28)(H,33,34)
InChIKeyKEWRRFUFQQKYKB-UHFFFAOYSA-N
XLogP3.53
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]-3-[4-(isoquinolin-1-ylamino)phenyl]propanoic acid
CID 18669338
2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acid
CID 18613987
(2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 10299942
N-phenylisoquinolin-1-amine
CID 613037
propyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]propanoate
CID 10280091
N-phenylisoquinolin-1-amine;dihydrate
CID 51057780
ethyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-ethyl-6-methoxyisoquinolin-1-yl)amino]phenyl]propanoate
CID 21345799
(2S)-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]propanoic acid
CID 59895926
N-(4-methylphenyl)isoquinolin-1-amine
CID 3248179
(2R)-2-(acridin-9-ylamino)-3-phenylpropanoic acid
CID 7723199
2-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-phenylpropanoic acid
CID 22116200
methyl 2-[[(2-benzylphenyl)-methylcarbamoyl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoate
CID 69377172

Frequently Asked Questions

What is the IUPAC name of 3-[4-(isoquinolin-1-ylamino)phenyl]-2-[[2-[methyl(propan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]propanoic acid?
The IUPAC name of 3-[4-(isoquinolin-1-ylamino)phenyl]-2-[[2-[methyl(propan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]propanoic acid (CID 18669181) is 3-[4-(isoquinolin-1-ylamino)phenyl]-2-[[2-[methyl(propan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]propanoic acid.
What is the SMILES notation for 3-[4-(isoquinolin-1-ylamino)phenyl]-2-[[2-[methyl(propan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]propanoic acid?
The canonical SMILES for 3-[4-(isoquinolin-1-ylamino)phenyl]-2-[[2-[methyl(propan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]propanoic acid is CC(C)N(C)c1c(NC(Cc2ccc(Nc3nccc4ccccc34)cc2)C(=O)O)c(=O)c1=O.
What is the InChIKey of 3-[4-(isoquinolin-1-ylamino)phenyl]-2-[[2-[methyl(propan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]propanoic acid?
The InChIKey is KEWRRFUFQQKYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-15(2)30(3)22-21(23(31)24(22)32)29-20(26(33)34)14-16-8-10-18(11-9-16)28-25-19-7-5-4-6-17(19)12-13-27-25/h4-13,15,20,29H,14H2,1-3H3,(H,27,28)(H,33,34).
What are the key properties of 3-[4-(isoquinolin-1-ylamino)phenyl]-2-[[2-[methyl(propan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]propanoic acid?
3-[4-(isoquinolin-1-ylamino)phenyl]-2-[[2-[methyl(propan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]propanoic acid has a molecular weight of 458.52 g/mol, XLogP of 3.53, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(isoquinolin-1-ylamino)phenyl]-2-[[2-[methyl(propan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]propanoic acid is sourced from PubChem (CID 18669181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).