2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(6-methoxy-3-pyridinyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

C27H25N5O4 — CID 118551883

IUPAC2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(6-methoxy-3-pyridinyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
SMILESCOc1ccc(-c2cc3c(-c4ccc(OC5CCN(C(=O)CO)CC5)c(C#N)c4)nccc3[nH]2)cn1
InChIInChI=1S/C27H25N5O4/c1-35-25-5-3-18(15-30-25)23-13-21-22(31-23)6-9-29-27(21)17-2-4-24(19(12-17)14-28)36-20-7-10-32(11-8-20)26(34)16-33/h2-6,9,12-13,15,20,31,33H,7-8,10-11,16H2,1H3
InChIKeyHXVKHYMBKCZZPS-UHFFFAOYSA-N
MW483.53 g/mol
LogP3.53
Rot. Bonds6

About 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(6-methoxy-3-pyridinyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(6-methoxy-3-pyridinyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (PubChem CID 118551883) has the molecular formula C27H25N5O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(6-methoxy-3-pyridinyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(6-methoxy-3-pyridinyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
PubChem CID118551883
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
IUPAC Name2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(6-methoxy-3-pyridinyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
SMILESCOc1ccc(-c2cc3c(-c4ccc(OC5CCN(C(=O)CO)CC5)c(C#N)c4)nccc3[nH]2)cn1
InChIInChI=1S/C27H25N5O4/c1-35-25-5-3-18(15-30-25)23-13-21-22(31-23)6-9-29-27(21)17-2-4-24(19(12-17)14-28)36-20-7-10-32(11-8-20)26(34)16-33/h2-6,9,12-13,15,20,31,33H,7-8,10-11,16H2,1H3
InChIKeyHXVKHYMBKCZZPS-UHFFFAOYSA-N
XLogP3.53
TPSA124.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(6-methoxy-3-pyridinyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(6-methoxy-3-pyridinyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (CID 118551883) is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(6-methoxy-3-pyridinyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(6-methoxy-3-pyridinyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(6-methoxy-3-pyridinyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is COc1ccc(-c2cc3c(-c4ccc(OC5CCN(C(=O)CO)CC5)c(C#N)c4)nccc3[nH]2)cn1.
What is the InChIKey of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(6-methoxy-3-pyridinyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The InChIKey is HXVKHYMBKCZZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4/c1-35-25-5-3-18(15-30-25)23-13-21-22(31-23)6-9-29-27(21)17-2-4-24(19(12-17)14-28)36-20-7-10-32(11-8-20)26(34)16-33/h2-6,9,12-13,15,20,31,33H,7-8,10-11,16H2,1H3.
What are the key properties of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(6-methoxy-3-pyridinyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(6-methoxy-3-pyridinyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile has a molecular weight of 483.53 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(6-methoxy-3-pyridinyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118551883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).