[4-chloro-2-(1,5-dimethylpyrrol-2-yl)phenyl]-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)formamide;hydrochloride

C38H39Cl2FN6O4 — CID 166746485

About [4-chloro-2-(1,5-dimethylpyrrol-2-yl)phenyl]-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)formamide;hydrochloride

[4-chloro-2-(1,5-dimethylpyrrol-2-yl)phenyl]-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)formamide;hydrochloride (PubChem CID 166746485) has the molecular formula C38H39Cl2FN6O4 and a molecular weight of 733.67 g/mol. Its IUPAC name is [4-chloro-2-(1,5-dimethylpyrrol-2-yl)phenyl]-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)formamide;hydrochloride.

Molecular Properties

• Compound Name: [4-chloro-2-(1,5-dimethylpyrrol-2-yl)phenyl]-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)formamide;hydrochloride
• PubChem CID: 166746485
• Molecular Formula: C38H39Cl2FN6O4
• Molecular Weight: 733.67 g/mol
• Exact Mass: 732.24
• IUPAC Name: [4-chloro-2-(1,5-dimethylpyrrol-2-yl)phenyl]-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)formamide;hydrochloride
• SMILES: Cc1ccc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C.Cl.O=CN(c1ccc(O)cc1)c1cnc(F)cn1
• InChI: InChI=1S/C27H30ClN3O2.C11H8FN3O2.ClH/c1-19-7-10-26(29(19)2)25-16-22(28)8-9-24(25)27(32)31-17-21-6-4-3-5-20(21)15-23(31)18-30-11-13-33-14-12-30;12-10-5-14-11(6-13-10)15(7-16)8-1-3-9(17)4-2-8;/h3-10,16,23H,11-15,17-18H2,1-2H3;1-7,17H;1H/t23-;;/m0../s1
• InChIKey: KRXPKKRJVJAXHN-IFUPQEAVSA-N
• XLogP: 6.59
• TPSA: 104.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.67
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(1,5-dimethylpyrrol-2-yl)phenyl]-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)formamide;hydrochloride?

The IUPAC name of [4-chloro-2-(1,5-dimethylpyrrol-2-yl)phenyl]-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)formamide;hydrochloride (CID 166746485) is [4-chloro-2-(1,5-dimethylpyrrol-2-yl)phenyl]-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)formamide;hydrochloride.

What is the SMILES notation for [4-chloro-2-(1,5-dimethylpyrrol-2-yl)phenyl]-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)formamide;hydrochloride?

The canonical SMILES for [4-chloro-2-(1,5-dimethylpyrrol-2-yl)phenyl]-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)formamide;hydrochloride is Cc1ccc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C.Cl.O=CN(c1ccc(O)cc1)c1cnc(F)cn1.

What is the InChIKey of [4-chloro-2-(1,5-dimethylpyrrol-2-yl)phenyl]-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)formamide;hydrochloride?

The InChIKey is KRXPKKRJVJAXHN-IFUPQEAVSA-N. The full InChI is InChI=1S/C27H30ClN3O2.C11H8FN3O2.ClH/c1-19-7-10-26(29(19)2)25-16-22(28)8-9-24(25)27(32)31-17-21-6-4-3-5-20(21)15-23(31)18-30-11-13-33-14-12-30;12-10-5-14-11(6-13-10)15(7-16)8-1-3-9(17)4-2-8;/h3-10,16,23H,11-15,17-18H2,1-2H3;1-7,17H;1H/t23-;;/m0../s1.

What are the key properties of [4-chloro-2-(1,5-dimethylpyrrol-2-yl)phenyl]-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)formamide;hydrochloride?

[4-chloro-2-(1,5-dimethylpyrrol-2-yl)phenyl]-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)formamide;hydrochloride has a molecular weight of 733.67 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-(1,5-dimethylpyrrol-2-yl)phenyl]-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)formamide;hydrochloride is sourced from PubChem (CID 166746485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).