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

C24H35N5O — CID 67570741

IUPAC3-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-butyl-1-propylurea
SMILESCCCCN(CCC)C(=O)Nc1ccc2[nH]cc(C3=CCN4CCCCC4C3)c2n1
InChIInChI=1S/C24H35N5O/c1-3-5-13-29(12-4-2)24(30)27-22-10-9-21-23(26-22)20(17-25-21)18-11-15-28-14-7-6-8-19(28)16-18/h9-11,17,19,25H,3-8,12-16H2,1-2H3,(H,26,27,30)
InChIKeyHNNCZEGRTMCMNG-UHFFFAOYSA-N
MW409.58 g/mol
LogP5.25
Rot. Bonds7

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

3-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-butyl-1-propylurea (PubChem CID 67570741) has the molecular formula C24H35N5O and a molecular weight of 409.58 g/mol. Its IUPAC name is 3-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-butyl-1-propylurea.

Molecular Properties

Compound Name3-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-butyl-1-propylurea
PubChem CID67570741
Molecular FormulaC24H35N5O
Molecular Weight409.58 g/mol
Exact Mass409.28
IUPAC Name3-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-butyl-1-propylurea
SMILESCCCCN(CCC)C(=O)Nc1ccc2[nH]cc(C3=CCN4CCCCC4C3)c2n1
InChIInChI=1S/C24H35N5O/c1-3-5-13-29(12-4-2)24(30)27-22-10-9-21-23(26-22)20(17-25-21)18-11-15-28-14-7-6-8-19(28)16-18/h9-11,17,19,25H,3-8,12-16H2,1-2H3,(H,26,27,30)
InChIKeyHNNCZEGRTMCMNG-UHFFFAOYSA-N
XLogP5.25
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.58
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

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CID 67570374
3-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-butyl-1-propan-2-ylurea
CID 67674675
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CID 67570700
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CID 54394024
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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-butyl-1-propylurea?
The IUPAC name of 3-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-butyl-1-propylurea (CID 67570741) is 3-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-butyl-1-propylurea.
What is the SMILES notation for 3-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-butyl-1-propylurea?
The canonical SMILES for 3-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-butyl-1-propylurea is CCCCN(CCC)C(=O)Nc1ccc2[nH]cc(C3=CCN4CCCCC4C3)c2n1.
What is the InChIKey of 3-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-butyl-1-propylurea?
The InChIKey is HNNCZEGRTMCMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O/c1-3-5-13-29(12-4-2)24(30)27-22-10-9-21-23(26-22)20(17-25-21)18-11-15-28-14-7-6-8-19(28)16-18/h9-11,17,19,25H,3-8,12-16H2,1-2H3,(H,26,27,30).
What are the key properties of 3-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-butyl-1-propylurea?
3-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-butyl-1-propylurea has a molecular weight of 409.58 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-butyl-1-propylurea is sourced from PubChem (CID 67570741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).