ethyl 4-[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazine-1-carboxylate

C19H27N3O5S — CID 30747973

IUPACethyl 4-[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)CC)CC1
InChIInChI=1S/C19H27N3O5S/c1-3-27-19(24)21-11-9-20(10-12-21)18(23)17-13-15-7-5-6-8-16(15)14-22(17)28(25,26)4-2/h5-8,17H,3-4,9-14H2,1-2H3/t17-/m0/s1
InChIKeyYMUPPBWCVHHPCV-KRWDZBQOSA-N
MW409.51 g/mol
LogP1.06
Rot. Bonds4

About ethyl 4-[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazine-1-carboxylate (PubChem CID 30747973) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is ethyl 4-[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazine-1-carboxylate
PubChem CID30747973
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC Nameethyl 4-[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)CC)CC1
InChIInChI=1S/C19H27N3O5S/c1-3-27-19(24)21-11-9-20(10-12-21)18(23)17-13-15-7-5-6-8-16(15)14-22(17)28(25,26)4-2/h5-8,17H,3-4,9-14H2,1-2H3/t17-/m0/s1
InChIKeyYMUPPBWCVHHPCV-KRWDZBQOSA-N
XLogP1.06
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazine-1-carboxylate (CID 30747973) is ethyl 4-[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)CC)CC1.
What is the InChIKey of ethyl 4-[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is YMUPPBWCVHHPCV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-3-27-19(24)21-11-9-20(10-12-21)18(23)17-13-15-7-5-6-8-16(15)14-22(17)28(25,26)4-2/h5-8,17H,3-4,9-14H2,1-2H3/t17-/m0/s1.
What are the key properties of ethyl 4-[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 30747973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).