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

C25H37N5O — CID 67674675

IUPAC3-[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
SMILESCCCCN(C(=O)Nc1ccc2[nH]cc(C3=CCN4CCCCC4CC3)c2n1)C(C)C
InChIInChI=1S/C25H37N5O/c1-4-5-15-30(18(2)3)25(31)28-23-12-11-22-24(27-23)21(17-26-22)19-9-10-20-8-6-7-14-29(20)16-13-19/h11-13,17-18,20,26H,4-10,14-16H2,1-3H3,(H,27,28,31)
InChIKeyDGNNIOCFWQHMRG-UHFFFAOYSA-N
MW423.61 g/mol
LogP5.64
Rot. Bonds6

About 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

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 (PubChem CID 67674675) has the molecular formula C25H37N5O and a molecular weight of 423.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID67674675
Molecular FormulaC25H37N5O
Molecular Weight423.61 g/mol
Exact Mass423.30
IUPAC Name3-[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
SMILESCCCCN(C(=O)Nc1ccc2[nH]cc(C3=CCN4CCCCC4CC3)c2n1)C(C)C
InChIInChI=1S/C25H37N5O/c1-4-5-15-30(18(2)3)25(31)28-23-12-11-22-24(27-23)21(17-26-22)19-9-10-20-8-6-7-14-29(20)16-13-19/h11-13,17-18,20,26H,4-10,14-16H2,1-3H3,(H,27,28,31)
InChIKeyDGNNIOCFWQHMRG-UHFFFAOYSA-N
XLogP5.64
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.61
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN(C(=O)Nc1ccc2[nH]cc(C3=CCN4CCCCC4CC3)c2n1)C(C)C.
What is the InChIKey of 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?
The InChIKey is DGNNIOCFWQHMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O/c1-4-5-15-30(18(2)3)25(31)28-23-12-11-22-24(27-23)21(17-26-22)19-9-10-20-8-6-7-14-29(20)16-13-19/h11-13,17-18,20,26H,4-10,14-16H2,1-3H3,(H,27,28,31).
What are the key properties of 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?
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 has a molecular weight of 423.61 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-butyl-1-propan-2-ylurea is sourced from PubChem (CID 67674675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).