3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1,1-dipropylurea

C22H31N5O — CID 67570374

IUPAC3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1,1-dipropylurea
SMILESCCCN(CCC)C(=O)Nc1ccc2[nH]cc(C3=CCN4CCCC4C3)c2n1
InChIInChI=1S/C22H31N5O/c1-3-10-27(11-4-2)22(28)25-20-8-7-19-21(24-20)18(15-23-19)16-9-13-26-12-5-6-17(26)14-16/h7-9,15,17,23H,3-6,10-14H2,1-2H3,(H,24,25,28)
InChIKeyASQDGXUDNAARCQ-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.47
Rot. Bonds6

About 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1,1-dipropylurea

3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1,1-dipropylurea (PubChem CID 67570374) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1,1-dipropylurea.

Molecular Properties

Compound Name3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1,1-dipropylurea
PubChem CID67570374
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1,1-dipropylurea
SMILESCCCN(CCC)C(=O)Nc1ccc2[nH]cc(C3=CCN4CCCC4C3)c2n1
InChIInChI=1S/C22H31N5O/c1-3-10-27(11-4-2)22(28)25-20-8-7-19-21(24-20)18(15-23-19)16-9-13-26-12-5-6-17(26)14-16/h7-9,15,17,23H,3-6,10-14H2,1-2H3,(H,24,25,28)
InChIKeyASQDGXUDNAARCQ-UHFFFAOYSA-N
XLogP4.47
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1,1-dipropylurea?
The IUPAC name of 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1,1-dipropylurea (CID 67570374) is 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1,1-dipropylurea.
What is the SMILES notation for 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1,1-dipropylurea?
The canonical SMILES for 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1,1-dipropylurea is CCCN(CCC)C(=O)Nc1ccc2[nH]cc(C3=CCN4CCCC4C3)c2n1.
What is the InChIKey of 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1,1-dipropylurea?
The InChIKey is ASQDGXUDNAARCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-3-10-27(11-4-2)22(28)25-20-8-7-19-21(24-20)18(15-23-19)16-9-13-26-12-5-6-17(26)14-16/h7-9,15,17,23H,3-6,10-14H2,1-2H3,(H,24,25,28).
What are the key properties of 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1,1-dipropylurea?
3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1,1-dipropylurea has a molecular weight of 381.52 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1,1-dipropylurea is sourced from PubChem (CID 67570374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).