methyl N-[2-[methyl-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-2-oxoethyl]carbamate

C16H23N3O3 — CID 96580861

About methyl N-[2-[methyl-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-2-oxoethyl]carbamate

methyl N-[2-[methyl-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-2-oxoethyl]carbamate (PubChem CID 96580861) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is methyl N-[2-[methyl-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[methyl-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 96580861
• Molecular Formula: C16H23N3O3
• Molecular Weight: 305.38 g/mol
• Exact Mass: 305.17
• IUPAC Name: methyl N-[2-[methyl-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-2-oxoethyl]carbamate
• SMILES: COC(=O)NCC(=O)N(C)C[C@H]1Cc2ccccc2CN1C
• InChI: InChI=1S/C16H23N3O3/c1-18-10-13-7-5-4-6-12(13)8-14(18)11-19(2)15(20)9-17-16(21)22-3/h4-7,14H,8-11H2,1-3H3,(H,17,21)/t14-/m1/s1
• InChIKey: QVJZBIRHGMRENT-CQSZACIVSA-N
• XLogP: 0.86
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.38
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[methyl-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[methyl-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-2-oxoethyl]carbamate (CID 96580861) is methyl N-[2-[methyl-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[methyl-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[methyl-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-2-oxoethyl]carbamate is COC(=O)NCC(=O)N(C)C[C@H]1Cc2ccccc2CN1C.

What is the InChIKey of methyl N-[2-[methyl-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-2-oxoethyl]carbamate?

The InChIKey is QVJZBIRHGMRENT-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-18-10-13-7-5-4-6-12(13)8-14(18)11-19(2)15(20)9-17-16(21)22-3/h4-7,14H,8-11H2,1-3H3,(H,17,21)/t14-/m1/s1.

What are the key properties of methyl N-[2-[methyl-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-2-oxoethyl]carbamate?

methyl N-[2-[methyl-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-2-oxoethyl]carbamate has a molecular weight of 305.38 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[methyl-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 96580861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).