N-[1-[4-[2-(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride

C30H45ClN8O3 — CID 154998608

About N-[1-[4-[2-(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride

N-[1-[4-[2-(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride (PubChem CID 154998608) has the molecular formula C30H45ClN8O3 and a molecular weight of 601.20 g/mol. Its IUPAC name is N-[1-[4-[2-(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[1-[4-[2-(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
• PubChem CID: 154998608
• Molecular Formula: C30H45ClN8O3
• Molecular Weight: 601.20 g/mol
• Exact Mass: 600.33
• IUPAC Name: N-[1-[4-[2-(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
• SMILES: CC(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1)N1CC2CCC(N)CC2C1.Cl
• InChI: InChI=1S/C30H44N8O3.ClH/c1-20(37-18-22-6-7-24(31)17-23(22)19-37)16-21-4-8-25(9-5-21)38-11-10-26(34-29(38)41)33-28(40)36-14-12-35(13-15-36)27(39)30(2,3)32;/h4-5,8-11,20,22-24H,6-7,12-19,31-32H2,1-3H3,(H,33,34,40,41);1H
• InChIKey: OGDTVIDPHIRWJC-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 142.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.20
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

The IUPAC name of N-[1-[4-[2-(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride (CID 154998608) is N-[1-[4-[2-(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride.

What is the SMILES notation for N-[1-[4-[2-(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

The canonical SMILES for N-[1-[4-[2-(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride is CC(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1)N1CC2CCC(N)CC2C1.Cl.

What is the InChIKey of N-[1-[4-[2-(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

The InChIKey is OGDTVIDPHIRWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N8O3.ClH/c1-20(37-18-22-6-7-24(31)17-23(22)19-37)16-21-4-8-25(9-5-21)38-11-10-26(34-29(38)41)33-28(40)36-14-12-35(13-15-36)27(39)30(2,3)32;/h4-5,8-11,20,22-24H,6-7,12-19,31-32H2,1-3H3,(H,33,34,40,41);1H.

What are the key properties of N-[1-[4-[2-(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

N-[1-[4-[2-(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride has a molecular weight of 601.20 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[2-(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 154998608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).