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

C30H25ClN4O2 — CID 10413949

IUPAC1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-3-naphthalen-1-yl-1-(1-phenylethyl)urea
SMILESCC(c1ccccc1)N(C(=O)Nc1cccc2ccccc12)C1CCn2c1nc1cccc(Cl)c1c2=O
InChIInChI=1S/C30H25ClN4O2/c1-19(20-9-3-2-4-10-20)35(30(37)33-24-15-7-12-21-11-5-6-13-22(21)24)26-17-18-34-28(26)32-25-16-8-14-23(31)27(25)29(34)36/h2-16,19,26H,17-18H2,1H3,(H,33,37)
InChIKeyPZDSZULUQUXQAR-UHFFFAOYSA-N
MW509.01 g/mol
LogP6.94
Rot. Bonds4

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

1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-3-naphthalen-1-yl-1-(1-phenylethyl)urea (PubChem CID 10413949) has the molecular formula C30H25ClN4O2 and a molecular weight of 509.01 g/mol. Its IUPAC name is 1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-3-naphthalen-1-yl-1-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-3-naphthalen-1-yl-1-(1-phenylethyl)urea
PubChem CID10413949
Molecular FormulaC30H25ClN4O2
Molecular Weight509.01 g/mol
Exact Mass508.17
IUPAC Name1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-3-naphthalen-1-yl-1-(1-phenylethyl)urea
SMILESCC(c1ccccc1)N(C(=O)Nc1cccc2ccccc12)C1CCn2c1nc1cccc(Cl)c1c2=O
InChIInChI=1S/C30H25ClN4O2/c1-19(20-9-3-2-4-10-20)35(30(37)33-24-15-7-12-21-11-5-6-13-22(21)24)26-17-18-34-28(26)32-25-16-8-14-23(31)27(25)29(34)36/h2-16,19,26H,17-18H2,1H3,(H,33,37)
InChIKeyPZDSZULUQUXQAR-UHFFFAOYSA-N
XLogP6.94
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 56.94
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-naphthalen-1-yl-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-naphthalen-1-yl-1-(1-phenylethyl)urea (CID 10413949) is 1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-3-naphthalen-1-yl-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-naphthalen-1-yl-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-naphthalen-1-yl-1-(1-phenylethyl)urea is CC(c1ccccc1)N(C(=O)Nc1cccc2ccccc12)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-naphthalen-1-yl-1-(1-phenylethyl)urea?
The InChIKey is PZDSZULUQUXQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN4O2/c1-19(20-9-3-2-4-10-20)35(30(37)33-24-15-7-12-21-11-5-6-13-22(21)24)26-17-18-34-28(26)32-25-16-8-14-23(31)27(25)29(34)36/h2-16,19,26H,17-18H2,1H3,(H,33,37).
What are the key properties of 1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-3-naphthalen-1-yl-1-(1-phenylethyl)urea?
1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-3-naphthalen-1-yl-1-(1-phenylethyl)urea has a molecular weight of 509.01 g/mol, XLogP of 6.94, 4 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-naphthalen-1-yl-1-(1-phenylethyl)urea is sourced from PubChem (CID 10413949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).