4-[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5,5-dimethyloxolan-2-one

C24H34N2O3 — CID 171606635

IUPAC4-[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5,5-dimethyloxolan-2-one
SMILESCC(C)(C)c1cc2c(c([C@@H]3CCCN3)c1)CN(C(=O)C1CC(=O)OC1(C)C)CC2
InChIInChI=1S/C24H34N2O3/c1-23(2,3)16-11-15-8-10-26(22(28)19-13-21(27)29-24(19,4)5)14-18(15)17(12-16)20-7-6-9-25-20/h11-12,19-20,25H,6-10,13-14H2,1-5H3/t19?,20-/m0/s1
InChIKeySVFRYPCVPCRZHR-ANYOKISRSA-N
MW398.55 g/mol
LogP3.63
Rot. Bonds2

About 4-[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5,5-dimethyloxolan-2-one

4-[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5,5-dimethyloxolan-2-one (PubChem CID 171606635) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 4-[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name4-[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5,5-dimethyloxolan-2-one
PubChem CID171606635
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name4-[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5,5-dimethyloxolan-2-one
SMILESCC(C)(C)c1cc2c(c([C@@H]3CCCN3)c1)CN(C(=O)C1CC(=O)OC1(C)C)CC2
InChIInChI=1S/C24H34N2O3/c1-23(2,3)16-11-15-8-10-26(22(28)19-13-21(27)29-24(19,4)5)14-18(15)17(12-16)20-7-6-9-25-20/h11-12,19-20,25H,6-10,13-14H2,1-5H3/t19?,20-/m0/s1
InChIKeySVFRYPCVPCRZHR-ANYOKISRSA-N
XLogP3.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5,5-dimethyloxolan-2-one?
The IUPAC name of 4-[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5,5-dimethyloxolan-2-one (CID 171606635) is 4-[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5,5-dimethyloxolan-2-one.
What is the SMILES notation for 4-[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5,5-dimethyloxolan-2-one?
The canonical SMILES for 4-[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5,5-dimethyloxolan-2-one is CC(C)(C)c1cc2c(c([C@@H]3CCCN3)c1)CN(C(=O)C1CC(=O)OC1(C)C)CC2.
What is the InChIKey of 4-[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5,5-dimethyloxolan-2-one?
The InChIKey is SVFRYPCVPCRZHR-ANYOKISRSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-23(2,3)16-11-15-8-10-26(22(28)19-13-21(27)29-24(19,4)5)14-18(15)17(12-16)20-7-6-9-25-20/h11-12,19-20,25H,6-10,13-14H2,1-5H3/t19?,20-/m0/s1.
What are the key properties of 4-[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5,5-dimethyloxolan-2-one?
4-[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5,5-dimethyloxolan-2-one has a molecular weight of 398.55 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5,5-dimethyloxolan-2-one is sourced from PubChem (CID 171606635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).