3-(4-ethoxyphenyl)-N-(2-piperidin-1-ylethyl)isoquinoline-1-carboxamide

C25H29N3O2 — CID 176957455

IUPAC3-(4-ethoxyphenyl)-N-(2-piperidin-1-ylethyl)isoquinoline-1-carboxamide
SMILESCCOc1ccc(-c2cc3ccccc3c(C(=O)NCCN3CCCCC3)n2)cc1
InChIInChI=1S/C25H29N3O2/c1-2-30-21-12-10-19(11-13-21)23-18-20-8-4-5-9-22(20)24(27-23)25(29)26-14-17-28-15-6-3-7-16-28/h4-5,8-13,18H,2-3,6-7,14-17H2,1H3,(H,26,29)
InChIKeySKVMAMAIVYEYQD-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.52
Rot. Bonds7

About 3-(4-ethoxyphenyl)-N-(2-piperidin-1-ylethyl)isoquinoline-1-carboxamide

3-(4-ethoxyphenyl)-N-(2-piperidin-1-ylethyl)isoquinoline-1-carboxamide (PubChem CID 176957455) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-N-(2-piperidin-1-ylethyl)isoquinoline-1-carboxamide.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-N-(2-piperidin-1-ylethyl)isoquinoline-1-carboxamide
PubChem CID176957455
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name3-(4-ethoxyphenyl)-N-(2-piperidin-1-ylethyl)isoquinoline-1-carboxamide
SMILESCCOc1ccc(-c2cc3ccccc3c(C(=O)NCCN3CCCCC3)n2)cc1
InChIInChI=1S/C25H29N3O2/c1-2-30-21-12-10-19(11-13-21)23-18-20-8-4-5-9-22(20)24(27-23)25(29)26-14-17-28-15-6-3-7-16-28/h4-5,8-13,18H,2-3,6-7,14-17H2,1H3,(H,26,29)
InChIKeySKVMAMAIVYEYQD-UHFFFAOYSA-N
XLogP4.52
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-N-(2-piperidin-1-ylethyl)isoquinoline-1-carboxamide?
The IUPAC name of 3-(4-ethoxyphenyl)-N-(2-piperidin-1-ylethyl)isoquinoline-1-carboxamide (CID 176957455) is 3-(4-ethoxyphenyl)-N-(2-piperidin-1-ylethyl)isoquinoline-1-carboxamide.
What is the SMILES notation for 3-(4-ethoxyphenyl)-N-(2-piperidin-1-ylethyl)isoquinoline-1-carboxamide?
The canonical SMILES for 3-(4-ethoxyphenyl)-N-(2-piperidin-1-ylethyl)isoquinoline-1-carboxamide is CCOc1ccc(-c2cc3ccccc3c(C(=O)NCCN3CCCCC3)n2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-N-(2-piperidin-1-ylethyl)isoquinoline-1-carboxamide?
The InChIKey is SKVMAMAIVYEYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-2-30-21-12-10-19(11-13-21)23-18-20-8-4-5-9-22(20)24(27-23)25(29)26-14-17-28-15-6-3-7-16-28/h4-5,8-13,18H,2-3,6-7,14-17H2,1H3,(H,26,29).
What are the key properties of 3-(4-ethoxyphenyl)-N-(2-piperidin-1-ylethyl)isoquinoline-1-carboxamide?
3-(4-ethoxyphenyl)-N-(2-piperidin-1-ylethyl)isoquinoline-1-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-N-(2-piperidin-1-ylethyl)isoquinoline-1-carboxamide is sourced from PubChem (CID 176957455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).