2-[amino-[(Z)-[[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-(methylideneamino)methylidene]amino]amino]acetic acid

C28H28N8O5 — CID 88928359

IUPAC2-[amino-[(Z)-[[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-(methylideneamino)methylidene]amino]amino]acetic acid
SMILESC=N/C(=N\N(N)CC(=O)O)c1ccc(OC)c2c(C(=O)C(=O)N3CCN(c4nccc5ccccc45)CC3)c[nH]c12
InChIInChI=1S/C28H28N8O5/c1-30-26(33-36(29)16-22(37)38)19-7-8-21(41-2)23-20(15-32-24(19)23)25(39)28(40)35-13-11-34(12-14-35)27-18-6-4-3-5-17(18)9-10-31-27/h3-10,15,32H,1,11-14,16,29H2,2H3,(H,37,38)/b33-26-
InChIKeySCYIQFXTUJNAKG-MKFPQRGTSA-N
MW556.58 g/mol
LogP1.88
Rot. Bonds8

About 2-[amino-[(Z)-[[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-(methylideneamino)methylidene]amino]amino]acetic acid

2-[amino-[(Z)-[[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-(methylideneamino)methylidene]amino]amino]acetic acid (PubChem CID 88928359) has the molecular formula C28H28N8O5 and a molecular weight of 556.58 g/mol. Its IUPAC name is 2-[amino-[(Z)-[[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-(methylideneamino)methylidene]amino]amino]acetic acid.

Molecular Properties

Compound Name2-[amino-[(Z)-[[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-(methylideneamino)methylidene]amino]amino]acetic acid
PubChem CID88928359
Molecular FormulaC28H28N8O5
Molecular Weight556.58 g/mol
Exact Mass556.22
IUPAC Name2-[amino-[(Z)-[[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-(methylideneamino)methylidene]amino]amino]acetic acid
SMILESC=N/C(=N\N(N)CC(=O)O)c1ccc(OC)c2c(C(=O)C(=O)N3CCN(c4nccc5ccccc45)CC3)c[nH]c12
InChIInChI=1S/C28H28N8O5/c1-30-26(33-36(29)16-22(37)38)19-7-8-21(41-2)23-20(15-32-24(19)23)25(39)28(40)35-13-11-34(12-14-35)27-18-6-4-3-5-17(18)9-10-31-27/h3-10,15,32H,1,11-14,16,29H2,2H3,(H,37,38)/b33-26-
InChIKeySCYIQFXTUJNAKG-MKFPQRGTSA-N
XLogP1.88
TPSA169.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.58
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-(4-methoxy-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 153179425
1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 5279754
methyl 2-[3-[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetate
CID 5279769
1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 5279759
1-(8-bromo-5-methoxy-4,9-dimethyl-1H-azonin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione
CID 142987043
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid
CID 18519750
1-[4-methoxy-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione
CID 5279788
1-[(4Z,5Z)-4-ethylidene-5-(1-pyrrol-1-ylethylidene)-1H-pyrrol-3-yl]-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione
CID 142987062
1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5279800
1-(4-benzylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 71199082
1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506247
ethyl 2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]pyridine-3-carboxylate
CID 24874923

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(Z)-[[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-(methylideneamino)methylidene]amino]amino]acetic acid?
The IUPAC name of 2-[amino-[(Z)-[[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-(methylideneamino)methylidene]amino]amino]acetic acid (CID 88928359) is 2-[amino-[(Z)-[[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-(methylideneamino)methylidene]amino]amino]acetic acid.
What is the SMILES notation for 2-[amino-[(Z)-[[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-(methylideneamino)methylidene]amino]amino]acetic acid?
The canonical SMILES for 2-[amino-[(Z)-[[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-(methylideneamino)methylidene]amino]amino]acetic acid is C=N/C(=N\N(N)CC(=O)O)c1ccc(OC)c2c(C(=O)C(=O)N3CCN(c4nccc5ccccc45)CC3)c[nH]c12.
What is the InChIKey of 2-[amino-[(Z)-[[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-(methylideneamino)methylidene]amino]amino]acetic acid?
The InChIKey is SCYIQFXTUJNAKG-MKFPQRGTSA-N. The full InChI is InChI=1S/C28H28N8O5/c1-30-26(33-36(29)16-22(37)38)19-7-8-21(41-2)23-20(15-32-24(19)23)25(39)28(40)35-13-11-34(12-14-35)27-18-6-4-3-5-17(18)9-10-31-27/h3-10,15,32H,1,11-14,16,29H2,2H3,(H,37,38)/b33-26-.
What are the key properties of 2-[amino-[(Z)-[[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-(methylideneamino)methylidene]amino]amino]acetic acid?
2-[amino-[(Z)-[[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-(methylideneamino)methylidene]amino]amino]acetic acid has a molecular weight of 556.58 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(Z)-[[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-(methylideneamino)methylidene]amino]amino]acetic acid is sourced from PubChem (CID 88928359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).