1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1-methylpyrrolo[3,2-b]pyridin-7-yl)urea

C23H29N5O2 — CID 86305831

IUPAC1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1-methylpyrrolo[3,2-b]pyridin-7-yl)urea
SMILESCn1ccc2nccc(NC(=O)NCCN3CCC(O)(Cc4ccccc4)CC3)c21
InChIInChI=1S/C23H29N5O2/c1-27-13-8-19-21(27)20(7-11-24-19)26-22(29)25-12-16-28-14-9-23(30,10-15-28)17-18-5-3-2-4-6-18/h2-8,11,13,30H,9-10,12,14-17H2,1H3,(H2,24,25,26,29)
InChIKeyZDNRPPYDRCNTNT-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.76
Rot. Bonds6

About 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1-methylpyrrolo[3,2-b]pyridin-7-yl)urea

1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1-methylpyrrolo[3,2-b]pyridin-7-yl)urea (PubChem CID 86305831) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1-methylpyrrolo[3,2-b]pyridin-7-yl)urea.

Molecular Properties

Compound Name1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1-methylpyrrolo[3,2-b]pyridin-7-yl)urea
PubChem CID86305831
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1-methylpyrrolo[3,2-b]pyridin-7-yl)urea
SMILESCn1ccc2nccc(NC(=O)NCCN3CCC(O)(Cc4ccccc4)CC3)c21
InChIInChI=1S/C23H29N5O2/c1-27-13-8-19-21(27)20(7-11-24-19)26-22(29)25-12-16-28-14-9-23(30,10-15-28)17-18-5-3-2-4-6-18/h2-8,11,13,30H,9-10,12,14-17H2,1H3,(H2,24,25,26,29)
InChIKeyZDNRPPYDRCNTNT-UHFFFAOYSA-N
XLogP2.76
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1-methylpyrrolo[3,2-b]pyridin-7-yl)urea?
The IUPAC name of 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1-methylpyrrolo[3,2-b]pyridin-7-yl)urea (CID 86305831) is 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1-methylpyrrolo[3,2-b]pyridin-7-yl)urea.
What is the SMILES notation for 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1-methylpyrrolo[3,2-b]pyridin-7-yl)urea?
The canonical SMILES for 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1-methylpyrrolo[3,2-b]pyridin-7-yl)urea is Cn1ccc2nccc(NC(=O)NCCN3CCC(O)(Cc4ccccc4)CC3)c21.
What is the InChIKey of 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1-methylpyrrolo[3,2-b]pyridin-7-yl)urea?
The InChIKey is ZDNRPPYDRCNTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-27-13-8-19-21(27)20(7-11-24-19)26-22(29)25-12-16-28-14-9-23(30,10-15-28)17-18-5-3-2-4-6-18/h2-8,11,13,30H,9-10,12,14-17H2,1H3,(H2,24,25,26,29).
What are the key properties of 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1-methylpyrrolo[3,2-b]pyridin-7-yl)urea?
1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1-methylpyrrolo[3,2-b]pyridin-7-yl)urea has a molecular weight of 407.52 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1-methylpyrrolo[3,2-b]pyridin-7-yl)urea is sourced from PubChem (CID 86305831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).