2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[(2,4-difluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide

C28H36F2N4O — CID 86345366

About 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[(2,4-difluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide

2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[(2,4-difluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 86345366) has the molecular formula C28H36F2N4O and a molecular weight of 482.62 g/mol. Its IUPAC name is 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[(2,4-difluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[(2,4-difluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
• PubChem CID: 86345366
• Molecular Formula: C28H36F2N4O
• Molecular Weight: 482.62 g/mol
• Exact Mass: 482.29
• IUPAC Name: 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[(2,4-difluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
• SMILES: O=C(CNc1cccc2c1CCN(CC1CC1)C2)N(CCN1CCCC1)Cc1ccc(F)cc1F
• InChI: InChI=1S/C28H36F2N4O/c29-24-9-8-23(26(30)16-24)20-34(15-14-32-11-1-2-12-32)28(35)17-31-27-5-3-4-22-19-33(13-10-25(22)27)18-21-6-7-21/h3-5,8-9,16,21,31H,1-2,6-7,10-15,17-20H2
• InChIKey: IORXRUNKJCUKFK-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.62
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[(2,4-difluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide?

The IUPAC name of 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[(2,4-difluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 86345366) is 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[(2,4-difluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

What is the SMILES notation for 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[(2,4-difluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide?

The canonical SMILES for 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[(2,4-difluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide is O=C(CNc1cccc2c1CCN(CC1CC1)C2)N(CCN1CCCC1)Cc1ccc(F)cc1F.

What is the InChIKey of 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[(2,4-difluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide?

The InChIKey is IORXRUNKJCUKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4O/c29-24-9-8-23(26(30)16-24)20-34(15-14-32-11-1-2-12-32)28(35)17-31-27-5-3-4-22-19-33(13-10-25(22)27)18-21-6-7-21/h3-5,8-9,16,21,31H,1-2,6-7,10-15,17-20H2.

What are the key properties of 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[(2,4-difluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide?

2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[(2,4-difluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 482.62 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[(2,4-difluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 86345366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).