(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]prop-2-enamide

C29H34N6O6 — CID 118384256

About (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]prop-2-enamide

(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]prop-2-enamide (PubChem CID 118384256) has the molecular formula C29H34N6O6 and a molecular weight of 562.63 g/mol. Its IUPAC name is (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]prop-2-enamide
• PubChem CID: 118384256
• Molecular Formula: C29H34N6O6
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.25
• IUPAC Name: (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]prop-2-enamide
• SMILES: CO[C@H]1O[C@H](Cn2cc(CNC(=O)/C(C#N)=C/c3ccc4cc(N5CCCCC5)ccc4c3)nn2)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C29H34N6O6/c1-40-29-27(38)26(37)25(36)24(41-29)17-35-16-22(32-33-35)15-31-28(39)21(14-30)12-18-5-6-20-13-23(8-7-19(20)11-18)34-9-3-2-4-10-34/h5-8,11-13,16,24-27,29,36-38H,2-4,9-10,15,17H2,1H3,(H,31,39)/b21-12+/t24-,25-,26+,27-,29+/m1/s1
• InChIKey: KBBXMRWJFDKQCA-NOACQDQKSA-N
• XLogP: 1.10
• TPSA: 165.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]prop-2-enamide (CID 118384256) is (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]prop-2-enamide is CO[C@H]1O[C@H](Cn2cc(CNC(=O)/C(C#N)=C/c3ccc4cc(N5CCCCC5)ccc4c3)nn2)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]prop-2-enamide?

The InChIKey is KBBXMRWJFDKQCA-NOACQDQKSA-N. The full InChI is InChI=1S/C29H34N6O6/c1-40-29-27(38)26(37)25(36)24(41-29)17-35-16-22(32-33-35)15-31-28(39)21(14-30)12-18-5-6-20-13-23(8-7-19(20)11-18)34-9-3-2-4-10-34/h5-8,11-13,16,24-27,29,36-38H,2-4,9-10,15,17H2,1H3,(H,31,39)/b21-12+/t24-,25-,26+,27-,29+/m1/s1.

What are the key properties of (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]prop-2-enamide?

(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]prop-2-enamide has a molecular weight of 562.63 g/mol, XLogP of 1.10, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 118384256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).