1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(2-piperidin-4-ylethyl)-1,3-diazinan-2-one

C26H32ClN5O — CID 177249426

IUPAC1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(2-piperidin-4-ylethyl)-1,3-diazinan-2-one
SMILESCCc1c[nH]c2ncc(-c3cccc(N4CCCN(CCC5CCNCC5)C4=O)c3)c(Cl)c12
InChIInChI=1S/C26H32ClN5O/c1-2-19-16-29-25-23(19)24(27)22(17-30-25)20-5-3-6-21(15-20)32-13-4-12-31(26(32)33)14-9-18-7-10-28-11-8-18/h3,5-6,15-18,28H,2,4,7-14H2,1H3,(H,29,30)
InChIKeyDWQRYDSUTXSLGH-UHFFFAOYSA-N
MW466.03 g/mol
LogP5.47
Rot. Bonds6

About 1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(2-piperidin-4-ylethyl)-1,3-diazinan-2-one

1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(2-piperidin-4-ylethyl)-1,3-diazinan-2-one (PubChem CID 177249426) has the molecular formula C26H32ClN5O and a molecular weight of 466.03 g/mol. Its IUPAC name is 1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(2-piperidin-4-ylethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(2-piperidin-4-ylethyl)-1,3-diazinan-2-one
PubChem CID177249426
Molecular FormulaC26H32ClN5O
Molecular Weight466.03 g/mol
Exact Mass465.23
IUPAC Name1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(2-piperidin-4-ylethyl)-1,3-diazinan-2-one
SMILESCCc1c[nH]c2ncc(-c3cccc(N4CCCN(CCC5CCNCC5)C4=O)c3)c(Cl)c12
InChIInChI=1S/C26H32ClN5O/c1-2-19-16-29-25-23(19)24(27)22(17-30-25)20-5-3-6-21(15-20)32-13-4-12-31(26(32)33)14-9-18-7-10-28-11-8-18/h3,5-6,15-18,28H,2,4,7-14H2,1H3,(H,29,30)
InChIKeyDWQRYDSUTXSLGH-UHFFFAOYSA-N
XLogP5.47
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.03
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(2-piperidin-4-ylethyl)-1,3-diazinan-2-one?
The IUPAC name of 1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(2-piperidin-4-ylethyl)-1,3-diazinan-2-one (CID 177249426) is 1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(2-piperidin-4-ylethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(2-piperidin-4-ylethyl)-1,3-diazinan-2-one?
The canonical SMILES for 1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(2-piperidin-4-ylethyl)-1,3-diazinan-2-one is CCc1c[nH]c2ncc(-c3cccc(N4CCCN(CCC5CCNCC5)C4=O)c3)c(Cl)c12.
What is the InChIKey of 1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(2-piperidin-4-ylethyl)-1,3-diazinan-2-one?
The InChIKey is DWQRYDSUTXSLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O/c1-2-19-16-29-25-23(19)24(27)22(17-30-25)20-5-3-6-21(15-20)32-13-4-12-31(26(32)33)14-9-18-7-10-28-11-8-18/h3,5-6,15-18,28H,2,4,7-14H2,1H3,(H,29,30).
What are the key properties of 1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(2-piperidin-4-ylethyl)-1,3-diazinan-2-one?
1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(2-piperidin-4-ylethyl)-1,3-diazinan-2-one has a molecular weight of 466.03 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(2-piperidin-4-ylethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 177249426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).