N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-imidazol-1-ylphenyl)piperidin-4-amine

C24H28N4O — CID 95046640

IUPACN-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-imidazol-1-ylphenyl)piperidin-4-amine
SMILESc1ccc2c(c1)CCO[C@H]2CNC1CCN(c2ccc(-n3ccnc3)cc2)CC1
InChIInChI=1S/C24H28N4O/c1-2-4-23-19(3-1)11-16-29-24(23)17-26-20-9-13-27(14-10-20)21-5-7-22(8-6-21)28-15-12-25-18-28/h1-8,12,15,18,20,24,26H,9-11,13-14,16-17H2/t24-/m0/s1
InChIKeyWOMTVEHDPWVPTM-DEOSSOPVSA-N
MW388.51 g/mol
LogP3.74
Rot. Bonds5

About N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-imidazol-1-ylphenyl)piperidin-4-amine

N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-imidazol-1-ylphenyl)piperidin-4-amine (PubChem CID 95046640) has the molecular formula C24H28N4O and a molecular weight of 388.51 g/mol. Its IUPAC name is N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-imidazol-1-ylphenyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-imidazol-1-ylphenyl)piperidin-4-amine
PubChem CID95046640
Molecular FormulaC24H28N4O
Molecular Weight388.51 g/mol
Exact Mass388.23
IUPAC NameN-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-imidazol-1-ylphenyl)piperidin-4-amine
SMILESc1ccc2c(c1)CCO[C@H]2CNC1CCN(c2ccc(-n3ccnc3)cc2)CC1
InChIInChI=1S/C24H28N4O/c1-2-4-23-19(3-1)11-16-29-24(23)17-26-20-9-13-27(14-10-20)21-5-7-22(8-6-21)28-15-12-25-18-28/h1-8,12,15,18,20,24,26H,9-11,13-14,16-17H2/t24-/m0/s1
InChIKeyWOMTVEHDPWVPTM-DEOSSOPVSA-N
XLogP3.74
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-imidazol-1-ylphenyl)piperidin-4-amine?
The IUPAC name of N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-imidazol-1-ylphenyl)piperidin-4-amine (CID 95046640) is N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-imidazol-1-ylphenyl)piperidin-4-amine.
What is the SMILES notation for N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-imidazol-1-ylphenyl)piperidin-4-amine?
The canonical SMILES for N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-imidazol-1-ylphenyl)piperidin-4-amine is c1ccc2c(c1)CCO[C@H]2CNC1CCN(c2ccc(-n3ccnc3)cc2)CC1.
What is the InChIKey of N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-imidazol-1-ylphenyl)piperidin-4-amine?
The InChIKey is WOMTVEHDPWVPTM-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28N4O/c1-2-4-23-19(3-1)11-16-29-24(23)17-26-20-9-13-27(14-10-20)21-5-7-22(8-6-21)28-15-12-25-18-28/h1-8,12,15,18,20,24,26H,9-11,13-14,16-17H2/t24-/m0/s1.
What are the key properties of N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-imidazol-1-ylphenyl)piperidin-4-amine?
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-imidazol-1-ylphenyl)piperidin-4-amine has a molecular weight of 388.51 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-imidazol-1-ylphenyl)piperidin-4-amine is sourced from PubChem (CID 95046640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).