N'-[2-(4-chlorophenoxy)acetyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide

C20H17ClN4O4 — CID 24980050

IUPACN'-[2-(4-chlorophenoxy)acetyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
SMILESO=C(COc1ccc(Cl)cc1)NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C20H17ClN4O4/c21-13-4-6-14(7-5-13)29-11-18(26)23-24-19(27)12-3-8-15-16(10-12)22-17-2-1-9-25(17)20(15)28/h3-8,10H,1-2,9,11H2,(H,23,26)(H,24,27)
InChIKeyRGIKMPKMBWITDH-UHFFFAOYSA-N
MW412.83 g/mol
LogP1.84
Rot. Bonds4

About N'-[2-(4-chlorophenoxy)acetyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide

N'-[2-(4-chlorophenoxy)acetyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide (PubChem CID 24980050) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is N'-[2-(4-chlorophenoxy)acetyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(4-chlorophenoxy)acetyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
PubChem CID24980050
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC NameN'-[2-(4-chlorophenoxy)acetyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
SMILESO=C(COc1ccc(Cl)cc1)NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C20H17ClN4O4/c21-13-4-6-14(7-5-13)29-11-18(26)23-24-19(27)12-3-8-15-16(10-12)22-17-2-1-9-25(17)20(15)28/h3-8,10H,1-2,9,11H2,(H,23,26)(H,24,27)
InChIKeyRGIKMPKMBWITDH-UHFFFAOYSA-N
XLogP1.84
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-chlorophenoxy)acetyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide?
The IUPAC name of N'-[2-(4-chlorophenoxy)acetyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide (CID 24980050) is N'-[2-(4-chlorophenoxy)acetyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide.
What is the SMILES notation for N'-[2-(4-chlorophenoxy)acetyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide?
The canonical SMILES for N'-[2-(4-chlorophenoxy)acetyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide is O=C(COc1ccc(Cl)cc1)NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3.
What is the InChIKey of N'-[2-(4-chlorophenoxy)acetyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide?
The InChIKey is RGIKMPKMBWITDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4/c21-13-4-6-14(7-5-13)29-11-18(26)23-24-19(27)12-3-8-15-16(10-12)22-17-2-1-9-25(17)20(15)28/h3-8,10H,1-2,9,11H2,(H,23,26)(H,24,27).
What are the key properties of N'-[2-(4-chlorophenoxy)acetyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide?
N'-[2-(4-chlorophenoxy)acetyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide has a molecular weight of 412.83 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-chlorophenoxy)acetyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide is sourced from PubChem (CID 24980050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).