1-[[5-chloro-4-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid

C38H39ClN6O4 — CID 175105686

IUPAC1-[[5-chloro-4-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(/C=C/c2nccc(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3C)c2C#N)c(Cl)cc1CN1CCCCC1C(=O)O
InChIInChI=1S/C38H39ClN6O4/c1-24-18-27(32(39)19-28(24)23-45-16-4-3-8-36(45)38(48)49)10-12-34-31(20-40)30(13-14-42-34)29-6-5-7-33(25(29)2)44-37(47)35-11-9-26(22-43-35)21-41-15-17-46/h5-7,9-14,18-19,22,36,41,46H,3-4,8,15-17,21,23H2,1-2H3,(H,44,47)(H,48,49)/b12-10+
InChIKeyZNTOCTMOKBTRMK-ZRDIBKRKSA-N
MW679.22 g/mol
LogP6.23
Rot. Bonds12

About 1-[[5-chloro-4-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid

1-[[5-chloro-4-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 175105686) has the molecular formula C38H39ClN6O4 and a molecular weight of 679.22 g/mol. Its IUPAC name is 1-[[5-chloro-4-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[5-chloro-4-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid
PubChem CID175105686
Molecular FormulaC38H39ClN6O4
Molecular Weight679.22 g/mol
Exact Mass678.27
IUPAC Name1-[[5-chloro-4-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(/C=C/c2nccc(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3C)c2C#N)c(Cl)cc1CN1CCCCC1C(=O)O
InChIInChI=1S/C38H39ClN6O4/c1-24-18-27(32(39)19-28(24)23-45-16-4-3-8-36(45)38(48)49)10-12-34-31(20-40)30(13-14-42-34)29-6-5-7-33(25(29)2)44-37(47)35-11-9-26(22-43-35)21-41-15-17-46/h5-7,9-14,18-19,22,36,41,46H,3-4,8,15-17,21,23H2,1-2H3,(H,44,47)(H,48,49)/b12-10+
InChIKeyZNTOCTMOKBTRMK-ZRDIBKRKSA-N
XLogP6.23
TPSA151.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.22
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-4-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[[5-chloro-4-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid (CID 175105686) is 1-[[5-chloro-4-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[[5-chloro-4-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[[5-chloro-4-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid is Cc1cc(/C=C/c2nccc(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3C)c2C#N)c(Cl)cc1CN1CCCCC1C(=O)O.
What is the InChIKey of 1-[[5-chloro-4-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is ZNTOCTMOKBTRMK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C38H39ClN6O4/c1-24-18-27(32(39)19-28(24)23-45-16-4-3-8-36(45)38(48)49)10-12-34-31(20-40)30(13-14-42-34)29-6-5-7-33(25(29)2)44-37(47)35-11-9-26(22-43-35)21-41-15-17-46/h5-7,9-14,18-19,22,36,41,46H,3-4,8,15-17,21,23H2,1-2H3,(H,44,47)(H,48,49)/b12-10+.
What are the key properties of 1-[[5-chloro-4-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid?
1-[[5-chloro-4-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 679.22 g/mol, XLogP of 6.23, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-4-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 175105686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).