N-[4-(cyclopentylcarbamoyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide

C27H29N3O4 — CID 55992219

IUPACN-[4-(cyclopentylcarbamoyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(C(=O)NC3CCCC3)cc2)c(C)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H29N3O4/c1-17-15-23(18(2)30(17)22-11-12-24-25(16-22)34-14-13-33-24)27(32)29-21-9-7-19(8-10-21)26(31)28-20-5-3-4-6-20/h7-12,15-16,20H,3-6,13-14H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyJWMPBQYYYNCFTQ-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.79
Rot. Bonds5

About N-[4-(cyclopentylcarbamoyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide

N-[4-(cyclopentylcarbamoyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 55992219) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[4-(cyclopentylcarbamoyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(cyclopentylcarbamoyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID55992219
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC NameN-[4-(cyclopentylcarbamoyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(C(=O)NC3CCCC3)cc2)c(C)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H29N3O4/c1-17-15-23(18(2)30(17)22-11-12-24-25(16-22)34-14-13-33-24)27(32)29-21-9-7-19(8-10-21)26(31)28-20-5-3-4-6-20/h7-12,15-16,20H,3-6,13-14H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyJWMPBQYYYNCFTQ-UHFFFAOYSA-N
XLogP4.79
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,4-dicarboxamide
CID 109048581
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1H-imidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 60613536
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 42949159
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(dimethylcarbamoyl)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 35751971
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-quinolin-6-ylpyrrole-3-carboxamide
CID 60555223
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 60599272
N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 35558175
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(4-methyl-2-pyridinyl)pyrrole-3-carboxamide
CID 52723763
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-propylpyrrole-3-carboxamide
CID 35561848
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpyrrole-3-carboxamide
CID 55992821
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 52714198
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-3-carboxamide
CID 55963359

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopentylcarbamoyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[4-(cyclopentylcarbamoyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide (CID 55992219) is N-[4-(cyclopentylcarbamoyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[4-(cyclopentylcarbamoyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[4-(cyclopentylcarbamoyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(C(=O)NC3CCCC3)cc2)c(C)n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[4-(cyclopentylcarbamoyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is JWMPBQYYYNCFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-17-15-23(18(2)30(17)22-11-12-24-25(16-22)34-14-13-33-24)27(32)29-21-9-7-19(8-10-21)26(31)28-20-5-3-4-6-20/h7-12,15-16,20H,3-6,13-14H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of N-[4-(cyclopentylcarbamoyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide?
N-[4-(cyclopentylcarbamoyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclopentylcarbamoyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 55992219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).