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

C28H27ClN4O2 — CID 10323160

IUPAC1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-3-(2-ethylphenyl)-1-(1-phenylethyl)urea
SMILESCCc1ccccc1NC(=O)N(C(C)c1ccccc1)C1CCn2c1nc1cccc(Cl)c1c2=O
InChIInChI=1S/C28H27ClN4O2/c1-3-19-10-7-8-14-22(19)31-28(35)33(18(2)20-11-5-4-6-12-20)24-16-17-32-26(24)30-23-15-9-13-21(29)25(23)27(32)34/h4-15,18,24H,3,16-17H2,1-2H3,(H,31,35)
InChIKeyARIHMCXKUONAKL-UHFFFAOYSA-N
MW487.00 g/mol
LogP6.35
Rot. Bonds5

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

1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-3-(2-ethylphenyl)-1-(1-phenylethyl)urea (PubChem CID 10323160) has the molecular formula C28H27ClN4O2 and a molecular weight of 487.00 g/mol. Its IUPAC name is 1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-3-(2-ethylphenyl)-1-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-3-(2-ethylphenyl)-1-(1-phenylethyl)urea
PubChem CID10323160
Molecular FormulaC28H27ClN4O2
Molecular Weight487.00 g/mol
Exact Mass486.18
IUPAC Name1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-3-(2-ethylphenyl)-1-(1-phenylethyl)urea
SMILESCCc1ccccc1NC(=O)N(C(C)c1ccccc1)C1CCn2c1nc1cccc(Cl)c1c2=O
InChIInChI=1S/C28H27ClN4O2/c1-3-19-10-7-8-14-22(19)31-28(35)33(18(2)20-11-5-4-6-12-20)24-16-17-32-26(24)30-23-15-9-13-21(29)25(23)27(32)34/h4-15,18,24H,3,16-17H2,1-2H3,(H,31,35)
InChIKeyARIHMCXKUONAKL-UHFFFAOYSA-N
XLogP6.35
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 56.35
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)-3-(2-ethylphenyl)-1-(1-phenylethyl)urea?
The IUPAC name of 1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-3-(2-ethylphenyl)-1-(1-phenylethyl)urea (CID 10323160) is 1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-3-(2-ethylphenyl)-1-(1-phenylethyl)urea.
What is the SMILES notation for 1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-3-(2-ethylphenyl)-1-(1-phenylethyl)urea?
The canonical SMILES for 1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-3-(2-ethylphenyl)-1-(1-phenylethyl)urea is CCc1ccccc1NC(=O)N(C(C)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)-3-(2-ethylphenyl)-1-(1-phenylethyl)urea?
The InChIKey is ARIHMCXKUONAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O2/c1-3-19-10-7-8-14-22(19)31-28(35)33(18(2)20-11-5-4-6-12-20)24-16-17-32-26(24)30-23-15-9-13-21(29)25(23)27(32)34/h4-15,18,24H,3,16-17H2,1-2H3,(H,31,35).
What are the key properties of 1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-3-(2-ethylphenyl)-1-(1-phenylethyl)urea?
1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-3-(2-ethylphenyl)-1-(1-phenylethyl)urea has a molecular weight of 487.00 g/mol, XLogP of 6.35, 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)-3-(2-ethylphenyl)-1-(1-phenylethyl)urea is sourced from PubChem (CID 10323160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).