2-[(Z)-2-amino-3-[amino(benzyl)amino]prop-2-enoxy]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one

C38H44N6O3 — CID 163297928

IUPAC2-[(Z)-2-amino-3-[amino(benzyl)amino]prop-2-enoxy]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1OC/C(N)=C/N(N)Cc1ccccc1
InChIInChI=1S/C38H44N6O3/c1-5-41(6-2)29-18-20-33-35(22-29)47-36-23-30(42(7-3)8-4)19-21-34(36)38(33)32-17-13-12-16-31(32)37(45)44(38)46-26-28(39)25-43(40)24-27-14-10-9-11-15-27/h9-23,25H,5-8,24,26,39-40H2,1-4H3/b28-25-
InChIKeyZEQANVVUUOBKBK-FVDSYPCUSA-N
MW632.81 g/mol
LogP6.34
Rot. Bonds12

About 2-[(Z)-2-amino-3-[amino(benzyl)amino]prop-2-enoxy]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one

2-[(Z)-2-amino-3-[amino(benzyl)amino]prop-2-enoxy]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 163297928) has the molecular formula C38H44N6O3 and a molecular weight of 632.81 g/mol. Its IUPAC name is 2-[(Z)-2-amino-3-[amino(benzyl)amino]prop-2-enoxy]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2-[(Z)-2-amino-3-[amino(benzyl)amino]prop-2-enoxy]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
PubChem CID163297928
Molecular FormulaC38H44N6O3
Molecular Weight632.81 g/mol
Exact Mass632.35
IUPAC Name2-[(Z)-2-amino-3-[amino(benzyl)amino]prop-2-enoxy]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1OC/C(N)=C/N(N)Cc1ccccc1
InChIInChI=1S/C38H44N6O3/c1-5-41(6-2)29-18-20-33-35(22-29)47-36-23-30(42(7-3)8-4)19-21-34(36)38(33)32-17-13-12-16-31(32)37(45)44(38)46-26-28(39)25-43(40)24-27-14-10-9-11-15-27/h9-23,25H,5-8,24,26,39-40H2,1-4H3/b28-25-
InChIKeyZEQANVVUUOBKBK-FVDSYPCUSA-N
XLogP6.34
TPSA100.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.81
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-amino-3-[amino(benzyl)amino]prop-2-enoxy]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 2-[(Z)-2-amino-3-[amino(benzyl)amino]prop-2-enoxy]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one (CID 163297928) is 2-[(Z)-2-amino-3-[amino(benzyl)amino]prop-2-enoxy]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 2-[(Z)-2-amino-3-[amino(benzyl)amino]prop-2-enoxy]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 2-[(Z)-2-amino-3-[amino(benzyl)amino]prop-2-enoxy]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1OC/C(N)=C/N(N)Cc1ccccc1.
What is the InChIKey of 2-[(Z)-2-amino-3-[amino(benzyl)amino]prop-2-enoxy]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is ZEQANVVUUOBKBK-FVDSYPCUSA-N. The full InChI is InChI=1S/C38H44N6O3/c1-5-41(6-2)29-18-20-33-35(22-29)47-36-23-30(42(7-3)8-4)19-21-34(36)38(33)32-17-13-12-16-31(32)37(45)44(38)46-26-28(39)25-43(40)24-27-14-10-9-11-15-27/h9-23,25H,5-8,24,26,39-40H2,1-4H3/b28-25-.
What are the key properties of 2-[(Z)-2-amino-3-[amino(benzyl)amino]prop-2-enoxy]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
2-[(Z)-2-amino-3-[amino(benzyl)amino]prop-2-enoxy]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 632.81 g/mol, XLogP of 6.34, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-amino-3-[amino(benzyl)amino]prop-2-enoxy]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 163297928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).