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

C23H37N3O4S — CID 45275812

IUPACpropan-2-yl 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]butyl]piperidine-1-carboxylate
SMILESCC(CCC1CCN(C(=O)OC(C)C)CC1)Nc1ccc2c(c1)CCN(S(C)(=O)=O)C2
InChIInChI=1S/C23H37N3O4S/c1-17(2)30-23(27)25-12-9-19(10-13-25)6-5-18(3)24-22-8-7-21-16-26(31(4,28)29)14-11-20(21)15-22/h7-8,15,17-19,24H,5-6,9-14,16H2,1-4H3
InChIKeyVEJIWVPKIIMQDK-UHFFFAOYSA-N
MW451.63 g/mol
LogP3.84
Rot. Bonds7

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

propan-2-yl 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]butyl]piperidine-1-carboxylate (PubChem CID 45275812) has the molecular formula C23H37N3O4S and a molecular weight of 451.63 g/mol. Its IUPAC name is propan-2-yl 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]butyl]piperidine-1-carboxylate
PubChem CID45275812
Molecular FormulaC23H37N3O4S
Molecular Weight451.63 g/mol
Exact Mass451.25
IUPAC Namepropan-2-yl 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]butyl]piperidine-1-carboxylate
SMILESCC(CCC1CCN(C(=O)OC(C)C)CC1)Nc1ccc2c(c1)CCN(S(C)(=O)=O)C2
InChIInChI=1S/C23H37N3O4S/c1-17(2)30-23(27)25-12-9-19(10-13-25)6-5-18(3)24-22-8-7-21-16-26(31(4,28)29)14-11-20(21)15-22/h7-8,15,17-19,24H,5-6,9-14,16H2,1-4H3
InChIKeyVEJIWVPKIIMQDK-UHFFFAOYSA-N
XLogP3.84
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.63
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]butyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]butyl]piperidine-1-carboxylate (CID 45275812) is propan-2-yl 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]butyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]butyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]butyl]piperidine-1-carboxylate is CC(CCC1CCN(C(=O)OC(C)C)CC1)Nc1ccc2c(c1)CCN(S(C)(=O)=O)C2.
What is the InChIKey of propan-2-yl 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]butyl]piperidine-1-carboxylate?
The InChIKey is VEJIWVPKIIMQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O4S/c1-17(2)30-23(27)25-12-9-19(10-13-25)6-5-18(3)24-22-8-7-21-16-26(31(4,28)29)14-11-20(21)15-22/h7-8,15,17-19,24H,5-6,9-14,16H2,1-4H3.
What are the key properties of propan-2-yl 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]butyl]piperidine-1-carboxylate?
propan-2-yl 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]butyl]piperidine-1-carboxylate has a molecular weight of 451.63 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]butyl]piperidine-1-carboxylate is sourced from PubChem (CID 45275812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).