sodium 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide

C38H38ClN6NaO3 — CID 154021450

About sodium 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide

sodium 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide (PubChem CID 154021450) has the molecular formula C38H38ClN6NaO3 and a molecular weight of 685.20 g/mol. Its IUPAC name is sodium 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: sodium 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide
• PubChem CID: 154021450
• Molecular Formula: C38H38ClN6NaO3
• Molecular Weight: 685.20 g/mol
• Exact Mass: 684.26
• IUPAC Name: sodium 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)N(c2cc[c-]cc2)c2cnn(C)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C.[Na+]
• InChI: InChI=1S/C38H38ClN6O3.Na/c1-26-34(38(47)45(30-11-5-4-6-12-30)32-22-40-41(2)24-32)21-36(42(26)3)35-20-29(39)13-14-33(35)37(46)44-23-28-10-8-7-9-27(28)19-31(44)25-43-15-17-48-18-16-43;/h5-14,20-22,24,31H,15-19,23,25H2,1-3H3;/q-1;+1/t31-;/m0./s1
• InChIKey: WGAGXZFURQIMNQ-YNMZEGNTSA-N
• XLogP: 3.07
• TPSA: 75.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.20
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide?

The IUPAC name of sodium 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide (CID 154021450) is sodium 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide.

What is the SMILES notation for sodium 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide?

The canonical SMILES for sodium 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide is Cc1c(C(=O)N(c2cc[c-]cc2)c2cnn(C)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C.[Na+].

What is the InChIKey of sodium 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide?

The InChIKey is WGAGXZFURQIMNQ-YNMZEGNTSA-N. The full InChI is InChI=1S/C38H38ClN6O3.Na/c1-26-34(38(47)45(30-11-5-4-6-12-30)32-22-40-41(2)24-32)21-36(42(26)3)35-20-29(39)13-14-33(35)37(46)44-23-28-10-8-7-9-27(28)19-31(44)25-43-15-17-48-18-16-43;/h5-14,20-22,24,31H,15-19,23,25H2,1-3H3;/q-1;+1/t31-;/m0./s1.

What are the key properties of sodium 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide?

sodium 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide has a molecular weight of 685.20 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 154021450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).