N-cyclopropyl-7-[2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enamide

C25H31NO4 — CID 146900868

IUPACN-cyclopropyl-7-[2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enamide
SMILESO=C(CCCC=CCC1=C(C=C[C@@H](O)COc2ccccc2)CCC1=O)NC1CC1
InChIInChI=1S/C25H31NO4/c27-21(18-30-22-8-4-3-5-9-22)16-12-19-13-17-24(28)23(19)10-6-1-2-7-11-25(29)26-20-14-15-20/h1,3-6,8-9,12,16,20-21,27H,2,7,10-11,13-15,17-18H2,(H,26,29)/t21-/m1/s1
InChIKeySBBRZDQSVGZODO-OAQYLSRUSA-N
MW409.53 g/mol
LogP4.04
Rot. Bonds12

About N-cyclopropyl-7-[2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enamide

N-cyclopropyl-7-[2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enamide (PubChem CID 146900868) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-cyclopropyl-7-[2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enamide.

Molecular Properties

Compound NameN-cyclopropyl-7-[2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enamide
PubChem CID146900868
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC NameN-cyclopropyl-7-[2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enamide
SMILESO=C(CCCC=CCC1=C(C=C[C@@H](O)COc2ccccc2)CCC1=O)NC1CC1
InChIInChI=1S/C25H31NO4/c27-21(18-30-22-8-4-3-5-9-22)16-12-19-13-17-24(28)23(19)10-6-1-2-7-11-25(29)26-20-14-15-20/h1,3-6,8-9,12,16,20-21,27H,2,7,10-11,13-15,17-18H2,(H,26,29)/t21-/m1/s1
InChIKeySBBRZDQSVGZODO-OAQYLSRUSA-N
XLogP4.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-[2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid
CID 66887843
N-cyclopropyl-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enamide
CID 146900881
(Z)-N-cyclopropyl-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide
CID 25242271
propan-2-yl 7-[2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate
CID 66887852
(E)-7-[2-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid
CID 124933446
(Z)-7-[(4S,5R)-4-hydroxy-5-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopenten-1-yl]hept-5-enoic acid
CID 10809298
(Z)-N-cyclopropyl-7-[(1R)-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enamide
CID 70798797
N-cyclopropyl-7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enamide
CID 146900873
(Z)-7-[(1R,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 70547495
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022040
ethyl 7-[2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate
CID 162991023
(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 12767332

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-7-[2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enamide?
The IUPAC name of N-cyclopropyl-7-[2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enamide (CID 146900868) is N-cyclopropyl-7-[2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enamide.
What is the SMILES notation for N-cyclopropyl-7-[2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enamide?
The canonical SMILES for N-cyclopropyl-7-[2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enamide is O=C(CCCC=CCC1=C(C=C[C@@H](O)COc2ccccc2)CCC1=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-7-[2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enamide?
The InChIKey is SBBRZDQSVGZODO-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H31NO4/c27-21(18-30-22-8-4-3-5-9-22)16-12-19-13-17-24(28)23(19)10-6-1-2-7-11-25(29)26-20-14-15-20/h1,3-6,8-9,12,16,20-21,27H,2,7,10-11,13-15,17-18H2,(H,26,29)/t21-/m1/s1.
What are the key properties of N-cyclopropyl-7-[2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enamide?
N-cyclopropyl-7-[2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enamide has a molecular weight of 409.53 g/mol, XLogP of 4.04, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-7-[2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enamide is sourced from PubChem (CID 146900868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).