N-(cyclopropylmethyl)-7-[2-(4-methyl-6-phenylhexan-2-yl)-5-oxocyclopenten-1-yl]heptanamide

C29H43NO2 — CID 123325627

IUPACN-(cyclopropylmethyl)-7-[2-(4-methyl-6-phenylhexan-2-yl)-5-oxocyclopenten-1-yl]heptanamide
SMILESCC(CCc1ccccc1)CC(C)C1=C(CCCCCCC(=O)NCC2CC2)C(=O)CC1
InChIInChI=1S/C29H43NO2/c1-22(14-15-24-10-6-5-7-11-24)20-23(2)26-18-19-28(31)27(26)12-8-3-4-9-13-29(32)30-21-25-16-17-25/h5-7,10-11,22-23,25H,3-4,8-9,12-21H2,1-2H3,(H,30,32)
InChIKeyBDCITOHRTMQCRS-UHFFFAOYSA-N
MW437.67 g/mol
LogP6.81
Rot. Bonds15

About N-(cyclopropylmethyl)-7-[2-(4-methyl-6-phenylhexan-2-yl)-5-oxocyclopenten-1-yl]heptanamide

N-(cyclopropylmethyl)-7-[2-(4-methyl-6-phenylhexan-2-yl)-5-oxocyclopenten-1-yl]heptanamide (PubChem CID 123325627) has the molecular formula C29H43NO2 and a molecular weight of 437.67 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-7-[2-(4-methyl-6-phenylhexan-2-yl)-5-oxocyclopenten-1-yl]heptanamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-7-[2-(4-methyl-6-phenylhexan-2-yl)-5-oxocyclopenten-1-yl]heptanamide
PubChem CID123325627
Molecular FormulaC29H43NO2
Molecular Weight437.67 g/mol
Exact Mass437.33
IUPAC NameN-(cyclopropylmethyl)-7-[2-(4-methyl-6-phenylhexan-2-yl)-5-oxocyclopenten-1-yl]heptanamide
SMILESCC(CCc1ccccc1)CC(C)C1=C(CCCCCCC(=O)NCC2CC2)C(=O)CC1
InChIInChI=1S/C29H43NO2/c1-22(14-15-24-10-6-5-7-11-24)20-23(2)26-18-19-28(31)27(26)12-8-3-4-9-13-29(32)30-21-25-16-17-25/h5-7,10-11,22-23,25H,3-4,8-9,12-21H2,1-2H3,(H,30,32)
InChIKeyBDCITOHRTMQCRS-UHFFFAOYSA-N
XLogP6.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-7-[2-(4-methyl-6-phenylhexan-2-yl)-5-oxocyclopenten-1-yl]heptanamide?
The IUPAC name of N-(cyclopropylmethyl)-7-[2-(4-methyl-6-phenylhexan-2-yl)-5-oxocyclopenten-1-yl]heptanamide (CID 123325627) is N-(cyclopropylmethyl)-7-[2-(4-methyl-6-phenylhexan-2-yl)-5-oxocyclopenten-1-yl]heptanamide.
What is the SMILES notation for N-(cyclopropylmethyl)-7-[2-(4-methyl-6-phenylhexan-2-yl)-5-oxocyclopenten-1-yl]heptanamide?
The canonical SMILES for N-(cyclopropylmethyl)-7-[2-(4-methyl-6-phenylhexan-2-yl)-5-oxocyclopenten-1-yl]heptanamide is CC(CCc1ccccc1)CC(C)C1=C(CCCCCCC(=O)NCC2CC2)C(=O)CC1.
What is the InChIKey of N-(cyclopropylmethyl)-7-[2-(4-methyl-6-phenylhexan-2-yl)-5-oxocyclopenten-1-yl]heptanamide?
The InChIKey is BDCITOHRTMQCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO2/c1-22(14-15-24-10-6-5-7-11-24)20-23(2)26-18-19-28(31)27(26)12-8-3-4-9-13-29(32)30-21-25-16-17-25/h5-7,10-11,22-23,25H,3-4,8-9,12-21H2,1-2H3,(H,30,32).
What are the key properties of N-(cyclopropylmethyl)-7-[2-(4-methyl-6-phenylhexan-2-yl)-5-oxocyclopenten-1-yl]heptanamide?
N-(cyclopropylmethyl)-7-[2-(4-methyl-6-phenylhexan-2-yl)-5-oxocyclopenten-1-yl]heptanamide has a molecular weight of 437.67 g/mol, XLogP of 6.81, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-7-[2-(4-methyl-6-phenylhexan-2-yl)-5-oxocyclopenten-1-yl]heptanamide is sourced from PubChem (CID 123325627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).