4-(2-ethylbutylamino)-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide

C22H26N4O2 — CID 155567536

IUPAC4-(2-ethylbutylamino)-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide
SMILESCCC(CC)CNc1c(C(N)=O)cnc2ccc(-c3ccc(CO)nc3)cc12
InChIInChI=1S/C22H26N4O2/c1-3-14(4-2)10-26-21-18-9-15(16-5-7-17(13-27)24-11-16)6-8-20(18)25-12-19(21)22(23)28/h5-9,11-12,14,27H,3-4,10,13H2,1-2H3,(H2,23,28)(H,25,26)
InChIKeyUBSRTPHETWULEN-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.74
Rot. Bonds8

About 4-(2-ethylbutylamino)-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide

4-(2-ethylbutylamino)-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide (PubChem CID 155567536) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-(2-ethylbutylamino)-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2-ethylbutylamino)-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide
PubChem CID155567536
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name4-(2-ethylbutylamino)-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide
SMILESCCC(CC)CNc1c(C(N)=O)cnc2ccc(-c3ccc(CO)nc3)cc12
InChIInChI=1S/C22H26N4O2/c1-3-14(4-2)10-26-21-18-9-15(16-5-7-17(13-27)24-11-16)6-8-20(18)25-12-19(21)22(23)28/h5-9,11-12,14,27H,3-4,10,13H2,1-2H3,(H2,23,28)(H,25,26)
InChIKeyUBSRTPHETWULEN-UHFFFAOYSA-N
XLogP3.74
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylbutylamino)-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide?
The IUPAC name of 4-(2-ethylbutylamino)-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide (CID 155567536) is 4-(2-ethylbutylamino)-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide.
What is the SMILES notation for 4-(2-ethylbutylamino)-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide?
The canonical SMILES for 4-(2-ethylbutylamino)-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide is CCC(CC)CNc1c(C(N)=O)cnc2ccc(-c3ccc(CO)nc3)cc12.
What is the InChIKey of 4-(2-ethylbutylamino)-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide?
The InChIKey is UBSRTPHETWULEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-3-14(4-2)10-26-21-18-9-15(16-5-7-17(13-27)24-11-16)6-8-20(18)25-12-19(21)22(23)28/h5-9,11-12,14,27H,3-4,10,13H2,1-2H3,(H2,23,28)(H,25,26).
What are the key properties of 4-(2-ethylbutylamino)-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide?
4-(2-ethylbutylamino)-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylbutylamino)-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide is sourced from PubChem (CID 155567536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).