1-[7-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone

C24H36N2O2 — CID 171606531

IUPAC1-[7-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone
SMILESCC(C)(C)c1cc2c(c([C@@H]3CCCN3)c1)CCN(C(=O)CC1CCOCC1)C2
InChIInChI=1S/C24H36N2O2/c1-24(2,3)19-14-18-16-26(23(27)13-17-7-11-28-12-8-17)10-6-20(18)21(15-19)22-5-4-9-25-22/h14-15,17,22,25H,4-13,16H2,1-3H3/t22-/m0/s1
InChIKeyJOMBYLRDVHAZSI-QFIPXVFZSA-N
MW384.56 g/mol
LogP4.11
Rot. Bonds3

About 1-[7-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone

1-[7-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone (PubChem CID 171606531) has the molecular formula C24H36N2O2 and a molecular weight of 384.56 g/mol. Its IUPAC name is 1-[7-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[7-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone
PubChem CID171606531
Molecular FormulaC24H36N2O2
Molecular Weight384.56 g/mol
Exact Mass384.28
IUPAC Name1-[7-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone
SMILESCC(C)(C)c1cc2c(c([C@@H]3CCCN3)c1)CCN(C(=O)CC1CCOCC1)C2
InChIInChI=1S/C24H36N2O2/c1-24(2,3)19-14-18-16-26(23(27)13-17-7-11-28-12-8-17)10-6-20(18)21(15-19)22-5-4-9-25-22/h14-15,17,22,25H,4-13,16H2,1-3H3/t22-/m0/s1
InChIKeyJOMBYLRDVHAZSI-QFIPXVFZSA-N
XLogP4.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-2-methylmorpholin-4-yl]methanone
CID 171606604
4-[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5,5-dimethyloxolan-2-one
CID 171606635
[6-tert-butyl-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyrimidin-5-ylmethanone
CID 171606770
[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone
CID 171606414
[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 171606675
(1-methoxycyclopropyl)-[7-methyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170011658
(2,6-dimethyl-4-pyridinyl)-[7-methyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170011427
[6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-ylmethanone
CID 175819895
7-tert-butyl-3-ethyl-5-[(2S)-pyrrolidin-2-yl]-1,4-dihydroquinazolin-2-one
CID 171606432
6-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindole
CID 170011367
[6-tert-butyl-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 171606542
(3,3-dimethylmorpholin-4-yl)-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170011739

Frequently Asked Questions

What is the IUPAC name of 1-[7-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[7-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone (CID 171606531) is 1-[7-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[7-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[7-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone is CC(C)(C)c1cc2c(c([C@@H]3CCCN3)c1)CCN(C(=O)CC1CCOCC1)C2.
What is the InChIKey of 1-[7-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is JOMBYLRDVHAZSI-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H36N2O2/c1-24(2,3)19-14-18-16-26(23(27)13-17-7-11-28-12-8-17)10-6-20(18)21(15-19)22-5-4-9-25-22/h14-15,17,22,25H,4-13,16H2,1-3H3/t22-/m0/s1.
What are the key properties of 1-[7-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone?
1-[7-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 384.56 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 171606531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).