1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide

C30H39ClN6O2 — CID 44570051

About 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide

1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide (PubChem CID 44570051) has the molecular formula C30H39ClN6O2 and a molecular weight of 551.14 g/mol. Its IUPAC name is 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
• PubChem CID: 44570051
• Molecular Formula: C30H39ClN6O2
• Molecular Weight: 551.14 g/mol
• Exact Mass: 550.28
• IUPAC Name: 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1nn(-c2ccc(N)cc2C(=O)N2Cc3ccccc3C[C@H]2CN)c(C)c1Cl
• InChI: InChI=1S/C30H39ClN6O2/c1-4-6-14-35(15-7-5-2)30(39)28-27(31)20(3)37(34-28)26-13-12-23(33)17-25(26)29(38)36-19-22-11-9-8-10-21(22)16-24(36)18-32/h8-13,17,24H,4-7,14-16,18-19,32-33H2,1-3H3/t24-/m0/s1
• InChIKey: LYJGXWXIUMTCJM-DEOSSOPVSA-N
• XLogP: 4.98
• TPSA: 110.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.14
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?

The IUPAC name of 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide (CID 44570051) is 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(N)cc2C(=O)N2Cc3ccccc3C[C@H]2CN)c(C)c1Cl.

What is the InChIKey of 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?

The InChIKey is LYJGXWXIUMTCJM-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H39ClN6O2/c1-4-6-14-35(15-7-5-2)30(39)28-27(31)20(3)37(34-28)26-13-12-23(33)17-25(26)29(38)36-19-22-11-9-8-10-21(22)16-24(36)18-32/h8-13,17,24H,4-7,14-16,18-19,32-33H2,1-3H3/t24-/m0/s1.

What are the key properties of 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?

1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide has a molecular weight of 551.14 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 44570051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).