1-(4-imidazol-1-ylphenyl)-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]piperidin-4-amine

C23H32N4O — CID 31134722

IUPAC1-(4-imidazol-1-ylphenyl)-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]piperidin-4-amine
SMILESc1cn(-c2ccc(N3CCC(N[C@@H]4COC5(CCCCC5)C4)CC3)cc2)cn1
InChIInChI=1S/C23H32N4O/c1-2-10-23(11-3-1)16-20(17-28-23)25-19-8-13-26(14-9-19)21-4-6-22(7-5-21)27-15-12-24-18-27/h4-7,12,15,18-20,25H,1-3,8-11,13-14,16-17H2/t20-/m0/s1
InChIKeyXNMPEDNHMYROGX-FQEVSTJZSA-N
MW380.54 g/mol
LogP3.92
Rot. Bonds4

About 1-(4-imidazol-1-ylphenyl)-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]piperidin-4-amine

1-(4-imidazol-1-ylphenyl)-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]piperidin-4-amine (PubChem CID 31134722) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 1-(4-imidazol-1-ylphenyl)-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-(4-imidazol-1-ylphenyl)-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]piperidin-4-amine
PubChem CID31134722
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name1-(4-imidazol-1-ylphenyl)-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]piperidin-4-amine
SMILESc1cn(-c2ccc(N3CCC(N[C@@H]4COC5(CCCCC5)C4)CC3)cc2)cn1
InChIInChI=1S/C23H32N4O/c1-2-10-23(11-3-1)16-20(17-28-23)25-19-8-13-26(14-9-19)21-4-6-22(7-5-21)27-15-12-24-18-27/h4-7,12,15,18-20,25H,1-3,8-11,13-14,16-17H2/t20-/m0/s1
InChIKeyXNMPEDNHMYROGX-FQEVSTJZSA-N
XLogP3.92
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.92
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 1-(4-imidazol-1-ylphenyl)-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]piperidin-4-amine?
The IUPAC name of 1-(4-imidazol-1-ylphenyl)-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]piperidin-4-amine (CID 31134722) is 1-(4-imidazol-1-ylphenyl)-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]piperidin-4-amine.
What is the SMILES notation for 1-(4-imidazol-1-ylphenyl)-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]piperidin-4-amine?
The canonical SMILES for 1-(4-imidazol-1-ylphenyl)-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]piperidin-4-amine is c1cn(-c2ccc(N3CCC(N[C@@H]4COC5(CCCCC5)C4)CC3)cc2)cn1.
What is the InChIKey of 1-(4-imidazol-1-ylphenyl)-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]piperidin-4-amine?
The InChIKey is XNMPEDNHMYROGX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H32N4O/c1-2-10-23(11-3-1)16-20(17-28-23)25-19-8-13-26(14-9-19)21-4-6-22(7-5-21)27-15-12-24-18-27/h4-7,12,15,18-20,25H,1-3,8-11,13-14,16-17H2/t20-/m0/s1.
What are the key properties of 1-(4-imidazol-1-ylphenyl)-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]piperidin-4-amine?
1-(4-imidazol-1-ylphenyl)-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]piperidin-4-amine has a molecular weight of 380.54 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-imidazol-1-ylphenyl)-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]piperidin-4-amine is sourced from PubChem (CID 31134722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).