(3S,4R)-3-(1,3-benzodioxol-5-yl)-4-(4-cyclopentylpiperazine-1-carbonyl)-2-propyl-3,4-dihydroisoquinolin-1-one

C29H35N3O4 — CID 93020565

IUPAC(3S,4R)-3-(1,3-benzodioxol-5-yl)-4-(4-cyclopentylpiperazine-1-carbonyl)-2-propyl-3,4-dihydroisoquinolin-1-one
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C3CCCC3)CC2)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C29H35N3O4/c1-2-13-32-27(20-11-12-24-25(18-20)36-19-35-24)26(22-9-5-6-10-23(22)28(32)33)29(34)31-16-14-30(15-17-31)21-7-3-4-8-21/h5-6,9-12,18,21,26-27H,2-4,7-8,13-17,19H2,1H3/t26-,27-/m1/s1
InChIKeyQEFHRRQIKBHWFA-KAYWLYCHSA-N
MW489.62 g/mol
LogP4.19
Rot. Bonds5

About (3S,4R)-3-(1,3-benzodioxol-5-yl)-4-(4-cyclopentylpiperazine-1-carbonyl)-2-propyl-3,4-dihydroisoquinolin-1-one

(3S,4R)-3-(1,3-benzodioxol-5-yl)-4-(4-cyclopentylpiperazine-1-carbonyl)-2-propyl-3,4-dihydroisoquinolin-1-one (PubChem CID 93020565) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is (3S,4R)-3-(1,3-benzodioxol-5-yl)-4-(4-cyclopentylpiperazine-1-carbonyl)-2-propyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3S,4R)-3-(1,3-benzodioxol-5-yl)-4-(4-cyclopentylpiperazine-1-carbonyl)-2-propyl-3,4-dihydroisoquinolin-1-one
PubChem CID93020565
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name(3S,4R)-3-(1,3-benzodioxol-5-yl)-4-(4-cyclopentylpiperazine-1-carbonyl)-2-propyl-3,4-dihydroisoquinolin-1-one
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C3CCCC3)CC2)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C29H35N3O4/c1-2-13-32-27(20-11-12-24-25(18-20)36-19-35-24)26(22-9-5-6-10-23(22)28(32)33)29(34)31-16-14-30(15-17-31)21-7-3-4-8-21/h5-6,9-12,18,21,26-27H,2-4,7-8,13-17,19H2,1H3/t26-,27-/m1/s1
InChIKeyQEFHRRQIKBHWFA-KAYWLYCHSA-N
XLogP4.19
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-acetylpiperazine-1-carbonyl)-3-(1,3-benzodioxol-5-yl)-2-propyl-3,4-dihydroisoquinolin-1-one
CID 46113337
(3R,4R)-4-(4-cyclopentylpiperazine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 93020808
ethyl 4-[(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
CID 97266746
(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 11256278
(3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93135615
(3S,4R)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propyl-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93020545
(3S,4S)-3-(1,3-benzodioxol-5-yl)-1-oxo-N-(3-phenylpropyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020563
(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7062096
(3R,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 7062093
(3R,4S)-4-(morpholine-4-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 93020726
4-(piperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 46113406
(3S,4R)-3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10669420

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(1,3-benzodioxol-5-yl)-4-(4-cyclopentylpiperazine-1-carbonyl)-2-propyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3S,4R)-3-(1,3-benzodioxol-5-yl)-4-(4-cyclopentylpiperazine-1-carbonyl)-2-propyl-3,4-dihydroisoquinolin-1-one (CID 93020565) is (3S,4R)-3-(1,3-benzodioxol-5-yl)-4-(4-cyclopentylpiperazine-1-carbonyl)-2-propyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3S,4R)-3-(1,3-benzodioxol-5-yl)-4-(4-cyclopentylpiperazine-1-carbonyl)-2-propyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3S,4R)-3-(1,3-benzodioxol-5-yl)-4-(4-cyclopentylpiperazine-1-carbonyl)-2-propyl-3,4-dihydroisoquinolin-1-one is CCCN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C3CCCC3)CC2)[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (3S,4R)-3-(1,3-benzodioxol-5-yl)-4-(4-cyclopentylpiperazine-1-carbonyl)-2-propyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is QEFHRRQIKBHWFA-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-2-13-32-27(20-11-12-24-25(18-20)36-19-35-24)26(22-9-5-6-10-23(22)28(32)33)29(34)31-16-14-30(15-17-31)21-7-3-4-8-21/h5-6,9-12,18,21,26-27H,2-4,7-8,13-17,19H2,1H3/t26-,27-/m1/s1.
What are the key properties of (3S,4R)-3-(1,3-benzodioxol-5-yl)-4-(4-cyclopentylpiperazine-1-carbonyl)-2-propyl-3,4-dihydroisoquinolin-1-one?
(3S,4R)-3-(1,3-benzodioxol-5-yl)-4-(4-cyclopentylpiperazine-1-carbonyl)-2-propyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 489.62 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(1,3-benzodioxol-5-yl)-4-(4-cyclopentylpiperazine-1-carbonyl)-2-propyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 93020565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).