1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-bromo-3-chlorophenyl)urea

C23H23BrClN5O — CID 67570700

IUPAC1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-bromo-3-chlorophenyl)urea
SMILESO=C(Nc1ccc(Br)c(Cl)c1)Nc1ccc2[nH]cc(C3=CCN4CCCCC4C3)c2n1
InChIInChI=1S/C23H23BrClN5O/c24-18-5-4-15(12-19(18)25)27-23(31)29-21-7-6-20-22(28-21)17(13-26-20)14-8-10-30-9-2-1-3-16(30)11-14/h4-8,12-13,16,26H,1-3,9-11H2,(H2,27,28,29,31)
InChIKeySWBSGICBWTZUHF-UHFFFAOYSA-N
MW500.83 g/mol
LogP6.26
Rot. Bonds3

About 1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-bromo-3-chlorophenyl)urea

1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-bromo-3-chlorophenyl)urea (PubChem CID 67570700) has the molecular formula C23H23BrClN5O and a molecular weight of 500.83 g/mol. Its IUPAC name is 1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-bromo-3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-bromo-3-chlorophenyl)urea
PubChem CID67570700
Molecular FormulaC23H23BrClN5O
Molecular Weight500.83 g/mol
Exact Mass499.08
IUPAC Name1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-bromo-3-chlorophenyl)urea
SMILESO=C(Nc1ccc(Br)c(Cl)c1)Nc1ccc2[nH]cc(C3=CCN4CCCCC4C3)c2n1
InChIInChI=1S/C23H23BrClN5O/c24-18-5-4-15(12-19(18)25)27-23(31)29-21-7-6-20-22(28-21)17(13-26-20)14-8-10-30-9-2-1-3-16(30)11-14/h4-8,12-13,16,26H,1-3,9-11H2,(H2,27,28,29,31)
InChIKeySWBSGICBWTZUHF-UHFFFAOYSA-N
XLogP6.26
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.83
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-bromo-3-chlorophenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-bromo-3-chlorophenyl)urea?
The IUPAC name of 1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-bromo-3-chlorophenyl)urea (CID 67570700) is 1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-bromo-3-chlorophenyl)urea.
What is the SMILES notation for 1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-bromo-3-chlorophenyl)urea?
The canonical SMILES for 1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-bromo-3-chlorophenyl)urea is O=C(Nc1ccc(Br)c(Cl)c1)Nc1ccc2[nH]cc(C3=CCN4CCCCC4C3)c2n1.
What is the InChIKey of 1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-bromo-3-chlorophenyl)urea?
The InChIKey is SWBSGICBWTZUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClN5O/c24-18-5-4-15(12-19(18)25)27-23(31)29-21-7-6-20-22(28-21)17(13-26-20)14-8-10-30-9-2-1-3-16(30)11-14/h4-8,12-13,16,26H,1-3,9-11H2,(H2,27,28,29,31).
What are the key properties of 1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-bromo-3-chlorophenyl)urea?
1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-bromo-3-chlorophenyl)urea has a molecular weight of 500.83 g/mol, XLogP of 6.26, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-bromo-3-chlorophenyl)urea is sourced from PubChem (CID 67570700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).