2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide

C32H40N4O5 — CID 123952217

IUPAC2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide
SMILESCCCN(CCC)c1ccc2cc(-c3ccc(C(C)=C(C#N)C(=O)NCC4OCC(O)C(O)C4O)n3C)ccc2c1
InChIInChI=1S/C32H40N4O5/c1-5-13-36(14-6-2)24-10-9-21-15-23(8-7-22(21)16-24)27-12-11-26(35(27)4)20(3)25(17-33)32(40)34-18-29-31(39)30(38)28(37)19-41-29/h7-12,15-16,28-31,37-39H,5-6,13-14,18-19H2,1-4H3,(H,34,40)
InChIKeyLHVOXDUDWFKRTB-UHFFFAOYSA-N
MW560.70 g/mol
LogP3.37
Rot. Bonds10

About 2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide

2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide (PubChem CID 123952217) has the molecular formula C32H40N4O5 and a molecular weight of 560.70 g/mol. Its IUPAC name is 2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide
PubChem CID123952217
Molecular FormulaC32H40N4O5
Molecular Weight560.70 g/mol
Exact Mass560.30
IUPAC Name2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide
SMILESCCCN(CCC)c1ccc2cc(-c3ccc(C(C)=C(C#N)C(=O)NCC4OCC(O)C(O)C4O)n3C)ccc2c1
InChIInChI=1S/C32H40N4O5/c1-5-13-36(14-6-2)24-10-9-21-15-23(8-7-22(21)16-24)27-12-11-26(35(27)4)20(3)25(17-33)32(40)34-18-29-31(39)30(38)28(37)19-41-29/h7-12,15-16,28-31,37-39H,5-6,13-14,18-19H2,1-4H3,(H,34,40)
InChIKeyLHVOXDUDWFKRTB-UHFFFAOYSA-N
XLogP3.37
TPSA130.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide?
The IUPAC name of 2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide (CID 123952217) is 2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide.
What is the SMILES notation for 2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide?
The canonical SMILES for 2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide is CCCN(CCC)c1ccc2cc(-c3ccc(C(C)=C(C#N)C(=O)NCC4OCC(O)C(O)C4O)n3C)ccc2c1.
What is the InChIKey of 2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide?
The InChIKey is LHVOXDUDWFKRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O5/c1-5-13-36(14-6-2)24-10-9-21-15-23(8-7-22(21)16-24)27-12-11-26(35(27)4)20(3)25(17-33)32(40)34-18-29-31(39)30(38)28(37)19-41-29/h7-12,15-16,28-31,37-39H,5-6,13-14,18-19H2,1-4H3,(H,34,40).
What are the key properties of 2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide?
2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide has a molecular weight of 560.70 g/mol, XLogP of 3.37, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide is sourced from PubChem (CID 123952217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).