[(Z)-butan-2-ylideneamino] N-[3-hydroxy-1-oxo-2-(6-propan-2-ylquinolin-2-yl)inden-5-yl]carbamate

C26H25N3O4 — CID 172985634

IUPAC[(Z)-butan-2-ylideneamino] N-[3-hydroxy-1-oxo-2-(6-propan-2-ylquinolin-2-yl)inden-5-yl]carbamate
SMILESCC/C(C)=N\OC(=O)Nc1ccc2c(c1)C(O)=C(c1ccc3cc(C(C)C)ccc3n1)C2=O
InChIInChI=1S/C26H25N3O4/c1-5-15(4)29-33-26(32)27-18-8-9-19-20(13-18)25(31)23(24(19)30)22-11-7-17-12-16(14(2)3)6-10-21(17)28-22/h6-14,31H,5H2,1-4H3,(H,27,32)/b29-15-
InChIKeyXNSGWFUKMLTMIZ-FDVSRXAVSA-N
MW443.50 g/mol
LogP6.32
Rot. Bonds5

About [(Z)-butan-2-ylideneamino] N-[3-hydroxy-1-oxo-2-(6-propan-2-ylquinolin-2-yl)inden-5-yl]carbamate

[(Z)-butan-2-ylideneamino] N-[3-hydroxy-1-oxo-2-(6-propan-2-ylquinolin-2-yl)inden-5-yl]carbamate (PubChem CID 172985634) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is [(Z)-butan-2-ylideneamino] N-[3-hydroxy-1-oxo-2-(6-propan-2-ylquinolin-2-yl)inden-5-yl]carbamate.

Molecular Properties

Compound Name[(Z)-butan-2-ylideneamino] N-[3-hydroxy-1-oxo-2-(6-propan-2-ylquinolin-2-yl)inden-5-yl]carbamate
PubChem CID172985634
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name[(Z)-butan-2-ylideneamino] N-[3-hydroxy-1-oxo-2-(6-propan-2-ylquinolin-2-yl)inden-5-yl]carbamate
SMILESCC/C(C)=N\OC(=O)Nc1ccc2c(c1)C(O)=C(c1ccc3cc(C(C)C)ccc3n1)C2=O
InChIInChI=1S/C26H25N3O4/c1-5-15(4)29-33-26(32)27-18-8-9-19-20(13-18)25(31)23(24(19)30)22-11-7-17-12-16(14(2)3)6-10-21(17)28-22/h6-14,31H,5H2,1-4H3,(H,27,32)/b29-15-
InChIKeyXNSGWFUKMLTMIZ-FDVSRXAVSA-N
XLogP6.32
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(Z)-butan-2-ylideneamino] N-[3-hydroxy-1-oxo-2-(6-propan-2-ylquinolin-2-yl)inden-5-yl]carbamate?
The IUPAC name of [(Z)-butan-2-ylideneamino] N-[3-hydroxy-1-oxo-2-(6-propan-2-ylquinolin-2-yl)inden-5-yl]carbamate (CID 172985634) is [(Z)-butan-2-ylideneamino] N-[3-hydroxy-1-oxo-2-(6-propan-2-ylquinolin-2-yl)inden-5-yl]carbamate.
What is the SMILES notation for [(Z)-butan-2-ylideneamino] N-[3-hydroxy-1-oxo-2-(6-propan-2-ylquinolin-2-yl)inden-5-yl]carbamate?
The canonical SMILES for [(Z)-butan-2-ylideneamino] N-[3-hydroxy-1-oxo-2-(6-propan-2-ylquinolin-2-yl)inden-5-yl]carbamate is CC/C(C)=N\OC(=O)Nc1ccc2c(c1)C(O)=C(c1ccc3cc(C(C)C)ccc3n1)C2=O.
What is the InChIKey of [(Z)-butan-2-ylideneamino] N-[3-hydroxy-1-oxo-2-(6-propan-2-ylquinolin-2-yl)inden-5-yl]carbamate?
The InChIKey is XNSGWFUKMLTMIZ-FDVSRXAVSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-5-15(4)29-33-26(32)27-18-8-9-19-20(13-18)25(31)23(24(19)30)22-11-7-17-12-16(14(2)3)6-10-21(17)28-22/h6-14,31H,5H2,1-4H3,(H,27,32)/b29-15-.
What are the key properties of [(Z)-butan-2-ylideneamino] N-[3-hydroxy-1-oxo-2-(6-propan-2-ylquinolin-2-yl)inden-5-yl]carbamate?
[(Z)-butan-2-ylideneamino] N-[3-hydroxy-1-oxo-2-(6-propan-2-ylquinolin-2-yl)inden-5-yl]carbamate has a molecular weight of 443.50 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-butan-2-ylideneamino] N-[3-hydroxy-1-oxo-2-(6-propan-2-ylquinolin-2-yl)inden-5-yl]carbamate is sourced from PubChem (CID 172985634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).