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

C29H29ClN4O2 — CID 10006197

IUPAC1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-1-(1-phenylethyl)-3-(2-propan-2-ylphenyl)urea
SMILESCC(C)c1ccccc1NC(=O)N(C(C)c1ccccc1)C1CCn2c1nc1cccc(Cl)c1c2=O
InChIInChI=1S/C29H29ClN4O2/c1-18(2)21-12-7-8-14-23(21)32-29(36)34(19(3)20-10-5-4-6-11-20)25-16-17-33-27(25)31-24-15-9-13-22(30)26(24)28(33)35/h4-15,18-19,25H,16-17H2,1-3H3,(H,32,36)
InChIKeyTZIDDERHISPFHB-UHFFFAOYSA-N
MW501.03 g/mol
LogP6.91
Rot. Bonds5

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

1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-1-(1-phenylethyl)-3-(2-propan-2-ylphenyl)urea (PubChem CID 10006197) has the molecular formula C29H29ClN4O2 and a molecular weight of 501.03 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-propan-2-ylphenyl)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-propan-2-ylphenyl)urea
PubChem CID10006197
Molecular FormulaC29H29ClN4O2
Molecular Weight501.03 g/mol
Exact Mass500.20
IUPAC Name1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-1-(1-phenylethyl)-3-(2-propan-2-ylphenyl)urea
SMILESCC(C)c1ccccc1NC(=O)N(C(C)c1ccccc1)C1CCn2c1nc1cccc(Cl)c1c2=O
InChIInChI=1S/C29H29ClN4O2/c1-18(2)21-12-7-8-14-23(21)32-29(36)34(19(3)20-10-5-4-6-11-20)25-16-17-33-27(25)31-24-15-9-13-22(30)26(24)28(33)35/h4-15,18-19,25H,16-17H2,1-3H3,(H,32,36)
InChIKeyTZIDDERHISPFHB-UHFFFAOYSA-N
XLogP6.91
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.03
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-1-(1-phenylethyl)-3-(2-propan-2-ylphenyl)urea with MolForge

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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-propan-2-ylphenyl)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-propan-2-ylphenyl)urea (CID 10006197) is 1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-1-(1-phenylethyl)-3-(2-propan-2-ylphenyl)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-propan-2-ylphenyl)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-propan-2-ylphenyl)urea is CC(C)c1ccccc1NC(=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)-1-(1-phenylethyl)-3-(2-propan-2-ylphenyl)urea?
The InChIKey is TZIDDERHISPFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O2/c1-18(2)21-12-7-8-14-23(21)32-29(36)34(19(3)20-10-5-4-6-11-20)25-16-17-33-27(25)31-24-15-9-13-22(30)26(24)28(33)35/h4-15,18-19,25H,16-17H2,1-3H3,(H,32,36).
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-propan-2-ylphenyl)urea?
1-(8-chloro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)-1-(1-phenylethyl)-3-(2-propan-2-ylphenyl)urea has a molecular weight of 501.03 g/mol, XLogP of 6.91, 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-propan-2-ylphenyl)urea is sourced from PubChem (CID 10006197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).