N-[(4R)-4-(5,6-dimethoxycyclohepta-1,4,6-trien-1-yl)pentyl]-3-methylimidazole-4-carboxamide

C19H27N3O3 — CID 143506548

IUPACN-[(4R)-4-(5,6-dimethoxycyclohepta-1,4,6-trien-1-yl)pentyl]-3-methylimidazole-4-carboxamide
SMILESCOC1=CCC=C([C@H](C)CCCNC(=O)c2cncn2C)C=C1OC
InChIInChI=1S/C19H27N3O3/c1-14(15-8-5-9-17(24-3)18(11-15)25-4)7-6-10-21-19(23)16-12-20-13-22(16)2/h8-9,11-14H,5-7,10H2,1-4H3,(H,21,23)/t14-/m1/s1
InChIKeyVPLFNKHYMMJPBY-CQSZACIVSA-N
MW345.44 g/mol
LogP2.96
Rot. Bonds8

About N-[(4R)-4-(5,6-dimethoxycyclohepta-1,4,6-trien-1-yl)pentyl]-3-methylimidazole-4-carboxamide

N-[(4R)-4-(5,6-dimethoxycyclohepta-1,4,6-trien-1-yl)pentyl]-3-methylimidazole-4-carboxamide (PubChem CID 143506548) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is N-[(4R)-4-(5,6-dimethoxycyclohepta-1,4,6-trien-1-yl)pentyl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4R)-4-(5,6-dimethoxycyclohepta-1,4,6-trien-1-yl)pentyl]-3-methylimidazole-4-carboxamide
PubChem CID143506548
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC NameN-[(4R)-4-(5,6-dimethoxycyclohepta-1,4,6-trien-1-yl)pentyl]-3-methylimidazole-4-carboxamide
SMILESCOC1=CCC=C([C@H](C)CCCNC(=O)c2cncn2C)C=C1OC
InChIInChI=1S/C19H27N3O3/c1-14(15-8-5-9-17(24-3)18(11-15)25-4)7-6-10-21-19(23)16-12-20-13-22(16)2/h8-9,11-14H,5-7,10H2,1-4H3,(H,21,23)/t14-/m1/s1
InChIKeyVPLFNKHYMMJPBY-CQSZACIVSA-N
XLogP2.96
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4R)-4-(5,6-dimethoxycyclohepta-1,4,6-trien-1-yl)pentyl]-3-methylimidazole-4-carboxamide?
The IUPAC name of N-[(4R)-4-(5,6-dimethoxycyclohepta-1,4,6-trien-1-yl)pentyl]-3-methylimidazole-4-carboxamide (CID 143506548) is N-[(4R)-4-(5,6-dimethoxycyclohepta-1,4,6-trien-1-yl)pentyl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(4R)-4-(5,6-dimethoxycyclohepta-1,4,6-trien-1-yl)pentyl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(4R)-4-(5,6-dimethoxycyclohepta-1,4,6-trien-1-yl)pentyl]-3-methylimidazole-4-carboxamide is COC1=CCC=C([C@H](C)CCCNC(=O)c2cncn2C)C=C1OC.
What is the InChIKey of N-[(4R)-4-(5,6-dimethoxycyclohepta-1,4,6-trien-1-yl)pentyl]-3-methylimidazole-4-carboxamide?
The InChIKey is VPLFNKHYMMJPBY-CQSZACIVSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-14(15-8-5-9-17(24-3)18(11-15)25-4)7-6-10-21-19(23)16-12-20-13-22(16)2/h8-9,11-14H,5-7,10H2,1-4H3,(H,21,23)/t14-/m1/s1.
What are the key properties of N-[(4R)-4-(5,6-dimethoxycyclohepta-1,4,6-trien-1-yl)pentyl]-3-methylimidazole-4-carboxamide?
N-[(4R)-4-(5,6-dimethoxycyclohepta-1,4,6-trien-1-yl)pentyl]-3-methylimidazole-4-carboxamide has a molecular weight of 345.44 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-(5,6-dimethoxycyclohepta-1,4,6-trien-1-yl)pentyl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 143506548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).