(E)-2-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide

C29H34N6O6 — CID 122682554

About (E)-2-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide

(E)-2-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide (PubChem CID 122682554) has the molecular formula C29H34N6O6 and a molecular weight of 562.63 g/mol. Its IUPAC name is (E)-2-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
• PubChem CID: 122682554
• Molecular Formula: C29H34N6O6
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.25
• IUPAC Name: (E)-2-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
• SMILES: CO[C@H]1O[C@H](Cn2cc(CNC(=O)/C(C#N)=C/c3ccc4cc(N5CCOCC5)ccc4c3)nn2)[C@@H](O)[C@H](O)[C@H]1C
• InChI: InChI=1S/C29H34N6O6/c1-18-26(36)27(37)25(41-29(18)39-2)17-35-16-23(32-33-35)15-31-28(38)22(14-30)12-19-3-4-21-13-24(6-5-20(21)11-19)34-7-9-40-10-8-34/h3-6,11-13,16,18,25-27,29,36-37H,7-10,15,17H2,1-2H3,(H,31,38)/b22-12+/t18-,25-,26-,27-,29+/m1/s1
• InChIKey: HJZLTTOAXQPYSI-JRRGTLMCSA-N
• XLogP: 1.22
• TPSA: 154.99 Ų
• H-Bond Donors: 3
• 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	1.22
H-Bond Donors ≤ 5	3
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-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide (CID 122682554) is (E)-2-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide is CO[C@H]1O[C@H](Cn2cc(CNC(=O)/C(C#N)=C/c3ccc4cc(N5CCOCC5)ccc4c3)nn2)[C@@H](O)[C@H](O)[C@H]1C.

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

The InChIKey is HJZLTTOAXQPYSI-JRRGTLMCSA-N. The full InChI is InChI=1S/C29H34N6O6/c1-18-26(36)27(37)25(41-29(18)39-2)17-35-16-23(32-33-35)15-31-28(38)22(14-30)12-19-3-4-21-13-24(6-5-20(21)11-19)34-7-9-40-10-8-34/h3-6,11-13,16,18,25-27,29,36-37H,7-10,15,17H2,1-2H3,(H,31,38)/b22-12+/t18-,25-,26-,27-,29+/m1/s1.

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

(E)-2-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide has a molecular weight of 562.63 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide is sourced from PubChem (CID 122682554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).