propan-2-yl 4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxymethyl]piperidine-1-carboxylate

C21H32N2O5S — CID 59158739

IUPACpropan-2-yl 4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COCc2ccc3c(c2)CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C21H32N2O5S/c1-16(2)28-21(24)22-9-6-17(7-10-22)14-27-15-18-4-5-20-13-23(29(3,25)26)11-8-19(20)12-18/h4-5,12,16-17H,6-11,13-15H2,1-3H3
InChIKeyDQWYZNUYULWWPN-UHFFFAOYSA-N
MW424.56 g/mol
LogP2.78
Rot. Bonds6

About propan-2-yl 4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxymethyl]piperidine-1-carboxylate

propan-2-yl 4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxymethyl]piperidine-1-carboxylate (PubChem CID 59158739) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is propan-2-yl 4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxymethyl]piperidine-1-carboxylate
PubChem CID59158739
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Namepropan-2-yl 4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COCc2ccc3c(c2)CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C21H32N2O5S/c1-16(2)28-21(24)22-9-6-17(7-10-22)14-27-15-18-4-5-20-13-23(29(3,25)26)11-8-19(20)12-18/h4-5,12,16-17H,6-11,13-15H2,1-3H3
InChIKeyDQWYZNUYULWWPN-UHFFFAOYSA-N
XLogP2.78
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxymethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxymethyl]piperidine-1-carboxylate (CID 59158739) is propan-2-yl 4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxymethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxymethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(COCc2ccc3c(c2)CCN(S(C)(=O)=O)C3)CC1.
What is the InChIKey of propan-2-yl 4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxymethyl]piperidine-1-carboxylate?
The InChIKey is DQWYZNUYULWWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-16(2)28-21(24)22-9-6-17(7-10-22)14-27-15-18-4-5-20-13-23(29(3,25)26)11-8-19(20)12-18/h4-5,12,16-17H,6-11,13-15H2,1-3H3.
What are the key properties of propan-2-yl 4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxymethyl]piperidine-1-carboxylate?
propan-2-yl 4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxymethyl]piperidine-1-carboxylate has a molecular weight of 424.56 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 59158739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).