N-[[6-(4-butylphenyl)-3-pyridinyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide

C34H40N2O4 — CID 70973717

IUPACN-[[6-(4-butylphenyl)-3-pyridinyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide
SMILESCCCCc1ccc(-c2ccc(CN(C(=O)CCC3CCCC3)c3ccc4c(c3)C(=O)OC(C)(C)O4)cn2)cc1
InChIInChI=1S/C34H40N2O4/c1-4-5-8-25-11-15-27(16-12-25)30-18-13-26(22-35-30)23-36(32(37)20-14-24-9-6-7-10-24)28-17-19-31-29(21-28)33(38)40-34(2,3)39-31/h11-13,15-19,21-22,24H,4-10,14,20,23H2,1-3H3
InChIKeyAASDWOJNERHYCR-UHFFFAOYSA-N
MW540.70 g/mol
LogP7.88
Rot. Bonds10

About N-[[6-(4-butylphenyl)-3-pyridinyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide

N-[[6-(4-butylphenyl)-3-pyridinyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide (PubChem CID 70973717) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is N-[[6-(4-butylphenyl)-3-pyridinyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound NameN-[[6-(4-butylphenyl)-3-pyridinyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide
PubChem CID70973717
Molecular FormulaC34H40N2O4
Molecular Weight540.70 g/mol
Exact Mass540.30
IUPAC NameN-[[6-(4-butylphenyl)-3-pyridinyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide
SMILESCCCCc1ccc(-c2ccc(CN(C(=O)CCC3CCCC3)c3ccc4c(c3)C(=O)OC(C)(C)O4)cn2)cc1
InChIInChI=1S/C34H40N2O4/c1-4-5-8-25-11-15-27(16-12-25)30-18-13-26(22-35-30)23-36(32(37)20-14-24-9-6-7-10-24)28-17-19-31-29(21-28)33(38)40-34(2,3)39-31/h11-13,15-19,21-22,24H,4-10,14,20,23H2,1-3H3
InChIKeyAASDWOJNERHYCR-UHFFFAOYSA-N
XLogP7.88
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-butylphenyl)-3-pyridinyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide?
The IUPAC name of N-[[6-(4-butylphenyl)-3-pyridinyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide (CID 70973717) is N-[[6-(4-butylphenyl)-3-pyridinyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide.
What is the SMILES notation for N-[[6-(4-butylphenyl)-3-pyridinyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide?
The canonical SMILES for N-[[6-(4-butylphenyl)-3-pyridinyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide is CCCCc1ccc(-c2ccc(CN(C(=O)CCC3CCCC3)c3ccc4c(c3)C(=O)OC(C)(C)O4)cn2)cc1.
What is the InChIKey of N-[[6-(4-butylphenyl)-3-pyridinyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide?
The InChIKey is AASDWOJNERHYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-4-5-8-25-11-15-27(16-12-25)30-18-13-26(22-35-30)23-36(32(37)20-14-24-9-6-7-10-24)28-17-19-31-29(21-28)33(38)40-34(2,3)39-31/h11-13,15-19,21-22,24H,4-10,14,20,23H2,1-3H3.
What are the key properties of N-[[6-(4-butylphenyl)-3-pyridinyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide?
N-[[6-(4-butylphenyl)-3-pyridinyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide has a molecular weight of 540.70 g/mol, XLogP of 7.88, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-butylphenyl)-3-pyridinyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 70973717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).