N-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide

C30H31Cl2N5O4 — CID 170697294

About N-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide

N-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide (PubChem CID 170697294) has the molecular formula C30H31Cl2N5O4 and a molecular weight of 596.52 g/mol. Its IUPAC name is N-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
• PubChem CID: 170697294
• Molecular Formula: C30H31Cl2N5O4
• Molecular Weight: 596.52 g/mol
• Exact Mass: 595.18
• IUPAC Name: N-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
• SMILES: COc1cc(-c2nccc(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3Cl)c2Cl)ccc1CNCCO
• InChI: InChI=1S/C30H31Cl2N5O4/c1-41-26-15-20(6-7-21(26)18-34-12-14-39)29-28(32)23(9-10-35-29)22-3-2-4-24(27(22)31)37-30(40)25-8-5-19(17-36-25)16-33-11-13-38/h2-10,15,17,33-34,38-39H,11-14,16,18H2,1H3,(H,37,40)
• InChIKey: XIVJRHDMSHIATI-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 128.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.52
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?

The IUPAC name of N-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide (CID 170697294) is N-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide is COc1cc(-c2nccc(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3Cl)c2Cl)ccc1CNCCO.

What is the InChIKey of N-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?

The InChIKey is XIVJRHDMSHIATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N5O4/c1-41-26-15-20(6-7-21(26)18-34-12-14-39)29-28(32)23(9-10-35-29)22-3-2-4-24(27(22)31)37-30(40)25-8-5-19(17-36-25)16-33-11-13-38/h2-10,15,17,33-34,38-39H,11-14,16,18H2,1H3,(H,37,40).

What are the key properties of N-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?

N-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide has a molecular weight of 596.52 g/mol, XLogP of 4.54, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 170697294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).