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

C23H35N3O5S — CID 142782627

IUPACpropan-2-yl 4-[2-methyl-3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)amino]-3-oxopropyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(CC(C)C(=O)NC2c3ccccc3CCN2S(C)(=O)=O)CC1
InChIInChI=1S/C23H35N3O5S/c1-16(2)31-23(28)25-12-9-18(10-13-25)15-17(3)22(27)24-21-20-8-6-5-7-19(20)11-14-26(21)32(4,29)30/h5-8,16-18,21H,9-15H2,1-4H3,(H,24,27)
InChIKeyKORCUMGQWNSLMQ-UHFFFAOYSA-N
MW465.62 g/mol
LogP2.90
Rot. Bonds6

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

propan-2-yl 4-[2-methyl-3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)amino]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 142782627) has the molecular formula C23H35N3O5S and a molecular weight of 465.62 g/mol. Its IUPAC name is propan-2-yl 4-[2-methyl-3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)amino]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-methyl-3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)amino]-3-oxopropyl]piperidine-1-carboxylate
PubChem CID142782627
Molecular FormulaC23H35N3O5S
Molecular Weight465.62 g/mol
Exact Mass465.23
IUPAC Namepropan-2-yl 4-[2-methyl-3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)amino]-3-oxopropyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(CC(C)C(=O)NC2c3ccccc3CCN2S(C)(=O)=O)CC1
InChIInChI=1S/C23H35N3O5S/c1-16(2)31-23(28)25-12-9-18(10-13-25)15-17(3)22(27)24-21-20-8-6-5-7-19(20)11-14-26(21)32(4,29)30/h5-8,16-18,21H,9-15H2,1-4H3,(H,24,27)
InChIKeyKORCUMGQWNSLMQ-UHFFFAOYSA-N
XLogP2.90
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-[2-methyl-3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)amino]-3-oxopropyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxymethyl]piperidine-1-carboxylate
CID 59158739
propan-2-yl 4-[(E)-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)prop-2-enyl]piperidine-1-carboxylate
CID 45274528
propan-2-yl 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]butyl]piperidine-1-carboxylate
CID 45275812
(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine
CID 113369044
2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide
CID 92699860
N-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 53012686
propan-2-yl 4-[(E)-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate
CID 25254703
propan-2-yl 4-[2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate
CID 68731916
propan-2-yl 4-[(4-bromophenyl)sulfanylmethyl]piperidine-1-carboxylate
CID 66672731
[4-(ethylaminomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone;hydrochloride
CID 119647672
ethyl 4-[[(1R)-2,3-dihydro-1H-indene-1-carbonyl]amino]piperidine-1-carboxylate
CID 99939190
N-[4-[[(1S)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 93076268

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-methyl-3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)amino]-3-oxopropyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[2-methyl-3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)amino]-3-oxopropyl]piperidine-1-carboxylate (CID 142782627) is propan-2-yl 4-[2-methyl-3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)amino]-3-oxopropyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[2-methyl-3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)amino]-3-oxopropyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[2-methyl-3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)amino]-3-oxopropyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(CC(C)C(=O)NC2c3ccccc3CCN2S(C)(=O)=O)CC1.
What is the InChIKey of propan-2-yl 4-[2-methyl-3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)amino]-3-oxopropyl]piperidine-1-carboxylate?
The InChIKey is KORCUMGQWNSLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O5S/c1-16(2)31-23(28)25-12-9-18(10-13-25)15-17(3)22(27)24-21-20-8-6-5-7-19(20)11-14-26(21)32(4,29)30/h5-8,16-18,21H,9-15H2,1-4H3,(H,24,27).
What are the key properties of propan-2-yl 4-[2-methyl-3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)amino]-3-oxopropyl]piperidine-1-carboxylate?
propan-2-yl 4-[2-methyl-3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)amino]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 465.62 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-methyl-3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)amino]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 142782627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).