methyl (E)-3-[5-[(3-hydroxycyclohexanecarbonyl)-[[1-(1-methylindazol-5-yl)piperidin-4-yl]methyl]amino]-3-pyridinyl]prop-2-enoate

C30H37N5O4 — CID 126716522

About methyl (E)-3-[5-[(3-hydroxycyclohexanecarbonyl)-[[1-(1-methylindazol-5-yl)piperidin-4-yl]methyl]amino]-3-pyridinyl]prop-2-enoate

methyl (E)-3-[5-[(3-hydroxycyclohexanecarbonyl)-[[1-(1-methylindazol-5-yl)piperidin-4-yl]methyl]amino]-3-pyridinyl]prop-2-enoate (PubChem CID 126716522) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is methyl (E)-3-[5-[(3-hydroxycyclohexanecarbonyl)-[[1-(1-methylindazol-5-yl)piperidin-4-yl]methyl]amino]-3-pyridinyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[5-[(3-hydroxycyclohexanecarbonyl)-[[1-(1-methylindazol-5-yl)piperidin-4-yl]methyl]amino]-3-pyridinyl]prop-2-enoate
• PubChem CID: 126716522
• Molecular Formula: C30H37N5O4
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.28
• IUPAC Name: methyl (E)-3-[5-[(3-hydroxycyclohexanecarbonyl)-[[1-(1-methylindazol-5-yl)piperidin-4-yl]methyl]amino]-3-pyridinyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cncc(N(CC2CCN(c3ccc4c(cnn4C)c3)CC2)C(=O)C2CCCC(O)C2)c1
• InChI: InChI=1S/C30H37N5O4/c1-33-28-8-7-25(15-24(28)18-32-33)34-12-10-21(11-13-34)20-35(30(38)23-4-3-5-27(36)16-23)26-14-22(17-31-19-26)6-9-29(37)39-2/h6-9,14-15,17-19,21,23,27,36H,3-5,10-13,16,20H2,1-2H3/b9-6+
• InChIKey: QHFCBLJEESNIEI-RMKNXTFCSA-N
• XLogP: 3.96
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-[(3-hydroxycyclohexanecarbonyl)-[[1-(1-methylindazol-5-yl)piperidin-4-yl]methyl]amino]-3-pyridinyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[5-[(3-hydroxycyclohexanecarbonyl)-[[1-(1-methylindazol-5-yl)piperidin-4-yl]methyl]amino]-3-pyridinyl]prop-2-enoate (CID 126716522) is methyl (E)-3-[5-[(3-hydroxycyclohexanecarbonyl)-[[1-(1-methylindazol-5-yl)piperidin-4-yl]methyl]amino]-3-pyridinyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[5-[(3-hydroxycyclohexanecarbonyl)-[[1-(1-methylindazol-5-yl)piperidin-4-yl]methyl]amino]-3-pyridinyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[5-[(3-hydroxycyclohexanecarbonyl)-[[1-(1-methylindazol-5-yl)piperidin-4-yl]methyl]amino]-3-pyridinyl]prop-2-enoate is COC(=O)/C=C/c1cncc(N(CC2CCN(c3ccc4c(cnn4C)c3)CC2)C(=O)C2CCCC(O)C2)c1.

What is the InChIKey of methyl (E)-3-[5-[(3-hydroxycyclohexanecarbonyl)-[[1-(1-methylindazol-5-yl)piperidin-4-yl]methyl]amino]-3-pyridinyl]prop-2-enoate?

The InChIKey is QHFCBLJEESNIEI-RMKNXTFCSA-N. The full InChI is InChI=1S/C30H37N5O4/c1-33-28-8-7-25(15-24(28)18-32-33)34-12-10-21(11-13-34)20-35(30(38)23-4-3-5-27(36)16-23)26-14-22(17-31-19-26)6-9-29(37)39-2/h6-9,14-15,17-19,21,23,27,36H,3-5,10-13,16,20H2,1-2H3/b9-6+.

What are the key properties of methyl (E)-3-[5-[(3-hydroxycyclohexanecarbonyl)-[[1-(1-methylindazol-5-yl)piperidin-4-yl]methyl]amino]-3-pyridinyl]prop-2-enoate?

methyl (E)-3-[5-[(3-hydroxycyclohexanecarbonyl)-[[1-(1-methylindazol-5-yl)piperidin-4-yl]methyl]amino]-3-pyridinyl]prop-2-enoate has a molecular weight of 531.66 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[5-[(3-hydroxycyclohexanecarbonyl)-[[1-(1-methylindazol-5-yl)piperidin-4-yl]methyl]amino]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 126716522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).