N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide

C27H33N3O2 — CID 25218143

IUPACN-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
SMILESO=C(NC1CCCC1)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIInChI=1S/C27H33N3O2/c31-26(28-24-5-1-2-6-24)21-9-7-20(8-10-21)22-11-12-25-23(19-22)13-16-30(27(25)32)18-17-29-14-3-4-15-29/h7-12,19,24H,1-6,13-18H2,(H,28,31)
InChIKeyWZHAQWFZACLGKI-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.12
Rot. Bonds6

About N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide

N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide (PubChem CID 25218143) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide.

Molecular Properties

Compound NameN-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
PubChem CID25218143
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC NameN-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
SMILESO=C(NC1CCCC1)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIInChI=1S/C27H33N3O2/c31-26(28-24-5-1-2-6-24)21-9-7-20(8-10-21)22-11-12-25-23(19-22)13-16-30(27(25)32)18-17-29-14-3-4-15-29/h7-12,19,24H,1-6,13-18H2,(H,28,31)
InChIKeyWZHAQWFZACLGKI-UHFFFAOYSA-N
XLogP4.12
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide?
The IUPAC name of N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide (CID 25218143) is N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide.
What is the SMILES notation for N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide?
The canonical SMILES for N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide is O=C(NC1CCCC1)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1.
What is the InChIKey of N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide?
The InChIKey is WZHAQWFZACLGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c31-26(28-24-5-1-2-6-24)21-9-7-20(8-10-21)22-11-12-25-23(19-22)13-16-30(27(25)32)18-17-29-14-3-4-15-29/h7-12,19,24H,1-6,13-18H2,(H,28,31).
What are the key properties of N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide?
N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide has a molecular weight of 431.58 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide is sourced from PubChem (CID 25218143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).