1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea

C25H33N3O — CID 135214409

About 1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea

1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea (PubChem CID 135214409) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea
• PubChem CID: 135214409
• Molecular Formula: C25H33N3O
• Molecular Weight: 391.56 g/mol
• Exact Mass: 391.26
• IUPAC Name: 1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea
• SMILES: CN1Cc2ccccc2C[C@H]1CNC(=O)NC(C)(C)CC1Cc2ccccc2C1
• InChI: InChI=1S/C25H33N3O/c1-25(2,15-18-12-19-8-4-5-9-20(19)13-18)27-24(29)26-16-23-14-21-10-6-7-11-22(21)17-28(23)3/h4-11,18,23H,12-17H2,1-3H3,(H2,26,27,29)/t23-/m0/s1
• InChIKey: HDDVRPOHMFCNFI-QHCPKHFHSA-N
• XLogP: 3.93
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.56
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea?

The IUPAC name of 1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea (CID 135214409) is 1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea.

What is the SMILES notation for 1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea?

The canonical SMILES for 1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea is CN1Cc2ccccc2C[C@H]1CNC(=O)NC(C)(C)CC1Cc2ccccc2C1.

What is the InChIKey of 1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea?

The InChIKey is HDDVRPOHMFCNFI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H33N3O/c1-25(2,15-18-12-19-8-4-5-9-20(19)13-18)27-24(29)26-16-23-14-21-10-6-7-11-22(21)17-28(23)3/h4-11,18,23H,12-17H2,1-3H3,(H2,26,27,29)/t23-/m0/s1.

What are the key properties of 1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea?

1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea has a molecular weight of 391.56 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea is sourced from PubChem (CID 135214409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).