1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-1-(1-phenylethyl)-3-(2-phenylphenyl)urea

C32H27ClN4O2 — CID 10007322

IUPAC1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-1-(1-phenylethyl)-3-(2-phenylphenyl)urea
SMILESCC(c1ccccc1)N(C(=O)Nc1ccccc1-c1ccccc1)C1CCn2c1nc1cccc(Cl)c1c2=O
InChIInChI=1S/C32H27ClN4O2/c1-21(22-11-4-2-5-12-22)37(32(39)35-26-17-9-8-15-24(26)23-13-6-3-7-14-23)28-19-20-36-30(28)34-27-18-10-16-25(33)29(27)31(36)38/h2-18,21,28H,19-20H2,1H3,(H,35,39)
InChIKeyZGBIRKIQJWMYDV-UHFFFAOYSA-N
MW535.05 g/mol
LogP7.46
Rot. Bonds5

About 1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-1-(1-phenylethyl)-3-(2-phenylphenyl)urea

1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-1-(1-phenylethyl)-3-(2-phenylphenyl)urea (PubChem CID 10007322) has the molecular formula C32H27ClN4O2 and a molecular weight of 535.05 g/mol. Its IUPAC name is 1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-1-(1-phenylethyl)-3-(2-phenylphenyl)urea.

Molecular Properties

Compound Name1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-1-(1-phenylethyl)-3-(2-phenylphenyl)urea
PubChem CID10007322
Molecular FormulaC32H27ClN4O2
Molecular Weight535.05 g/mol
Exact Mass534.18
IUPAC Name1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-1-(1-phenylethyl)-3-(2-phenylphenyl)urea
SMILESCC(c1ccccc1)N(C(=O)Nc1ccccc1-c1ccccc1)C1CCn2c1nc1cccc(Cl)c1c2=O
InChIInChI=1S/C32H27ClN4O2/c1-21(22-11-4-2-5-12-22)37(32(39)35-26-17-9-8-15-24(26)23-13-6-3-7-14-23)28-19-20-36-30(28)34-27-18-10-16-25(33)29(27)31(36)38/h2-18,21,28H,19-20H2,1H3,(H,35,39)
InChIKeyZGBIRKIQJWMYDV-UHFFFAOYSA-N
XLogP7.46
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.05
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-1-(1-phenylethyl)-3-(2-phenylphenyl)urea?
The IUPAC name of 1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-1-(1-phenylethyl)-3-(2-phenylphenyl)urea (CID 10007322) is 1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-1-(1-phenylethyl)-3-(2-phenylphenyl)urea.
What is the SMILES notation for 1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-1-(1-phenylethyl)-3-(2-phenylphenyl)urea?
The canonical SMILES for 1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-1-(1-phenylethyl)-3-(2-phenylphenyl)urea is CC(c1ccccc1)N(C(=O)Nc1ccccc1-c1ccccc1)C1CCn2c1nc1cccc(Cl)c1c2=O.
What is the InChIKey of 1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-1-(1-phenylethyl)-3-(2-phenylphenyl)urea?
The InChIKey is ZGBIRKIQJWMYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN4O2/c1-21(22-11-4-2-5-12-22)37(32(39)35-26-17-9-8-15-24(26)23-13-6-3-7-14-23)28-19-20-36-30(28)34-27-18-10-16-25(33)29(27)31(36)38/h2-18,21,28H,19-20H2,1H3,(H,35,39).
What are the key properties of 1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-1-(1-phenylethyl)-3-(2-phenylphenyl)urea?
1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-1-(1-phenylethyl)-3-(2-phenylphenyl)urea has a molecular weight of 535.05 g/mol, XLogP of 7.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-1-(1-phenylethyl)-3-(2-phenylphenyl)urea is sourced from PubChem (CID 10007322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).