(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide

C31H38N4O6 — CID 122683838

About (E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide

(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide (PubChem CID 122683838) has the molecular formula C31H38N4O6 and a molecular weight of 562.67 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide
• PubChem CID: 122683838
• Molecular Formula: C31H38N4O6
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.28
• IUPAC Name: (E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide
• SMILES: CCCN(CCC)c1ccc2cc(-c3ccc(/C=C(\C#N)C(=O)NC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)n3C)ccc2c1
• InChI: InChI=1S/C31H38N4O6/c1-4-12-35(13-5-2)24-9-8-19-14-21(7-6-20(19)15-24)25-11-10-23(34(25)3)16-22(17-32)30(39)33-18-26-27(36)28(37)29(38)31(40)41-26/h6-11,14-16,26-29,31,36-38,40H,4-5,12-13,18H2,1-3H3,(H,33,39)/b22-16+/t26-,27-,28+,29-,31?/m1/s1
• InChIKey: JSMYVKROVHBKNM-AEMBGSFPSA-N
• XLogP: 2.29
• TPSA: 151.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide (CID 122683838) is (E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide is CCCN(CCC)c1ccc2cc(-c3ccc(/C=C(\C#N)C(=O)NC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)n3C)ccc2c1.

What is the InChIKey of (E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide?

The InChIKey is JSMYVKROVHBKNM-AEMBGSFPSA-N. The full InChI is InChI=1S/C31H38N4O6/c1-4-12-35(13-5-2)24-9-8-19-14-21(7-6-20(19)15-24)25-11-10-23(34(25)3)16-22(17-32)30(39)33-18-26-27(36)28(37)29(38)31(40)41-26/h6-11,14-16,26-29,31,36-38,40H,4-5,12-13,18H2,1-3H3,(H,33,39)/b22-16+/t26-,27-,28+,29-,31?/m1/s1.

What are the key properties of (E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide?

(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide has a molecular weight of 562.67 g/mol, XLogP of 2.29, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 122683838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).