[4-[(R)-[4-(dimethylamino)phenyl]-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone

C22H29N7O2 — CID 7388621

IUPAC[4-[(R)-[4-(dimethylamino)phenyl]-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCC(C)n1nnnc1[C@@H](c1ccc(N(C)C)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H29N7O2/c1-16(2)29-21(23-24-25-29)20(17-7-9-18(10-8-17)26(3)4)27-11-13-28(14-12-27)22(30)19-6-5-15-31-19/h5-10,15-16,20H,11-14H2,1-4H3/t20-/m1/s1
InChIKeyQZOAAOGLGYHYJN-HXUWFJFHSA-N
MW423.52 g/mol
LogP2.46
Rot. Bonds6

About [4-[(R)-[4-(dimethylamino)phenyl]-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[(R)-[4-(dimethylamino)phenyl]-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 7388621) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is [4-[(R)-[4-(dimethylamino)phenyl]-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(R)-[4-(dimethylamino)phenyl]-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID7388621
Molecular FormulaC22H29N7O2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC Name[4-[(R)-[4-(dimethylamino)phenyl]-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCC(C)n1nnnc1[C@@H](c1ccc(N(C)C)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H29N7O2/c1-16(2)29-21(23-24-25-29)20(17-7-9-18(10-8-17)26(3)4)27-11-13-28(14-12-27)22(30)19-6-5-15-31-19/h5-10,15-16,20H,11-14H2,1-4H3/t20-/m1/s1
InChIKeyQZOAAOGLGYHYJN-HXUWFJFHSA-N
XLogP2.46
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

[4-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1443911
furan-2-yl-[4-[(1S)-3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]methanone
CID 7391736
furan-2-yl-[4-[1-(1-propan-2-yltetrazol-5-yl)pentyl]piperazin-1-yl]methanone;hydrochloride
CID 24792463
[4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 23800707
furan-2-yl-[4-[(S)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-4-ium-1-yl]methanone
CID 7391750
[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1446169
[4-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
CID 24792379
[4-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 6986020
[4-[(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3209704
[4-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3209833
furan-2-yl-[4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 3210500
furan-2-yl-[4-[(S)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 1449069

Frequently Asked Questions

What is the IUPAC name of [4-[(R)-[4-(dimethylamino)phenyl]-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(R)-[4-(dimethylamino)phenyl]-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 7388621) is [4-[(R)-[4-(dimethylamino)phenyl]-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(R)-[4-(dimethylamino)phenyl]-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(R)-[4-(dimethylamino)phenyl]-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone is CC(C)n1nnnc1[C@@H](c1ccc(N(C)C)cc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of [4-[(R)-[4-(dimethylamino)phenyl]-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is QZOAAOGLGYHYJN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H29N7O2/c1-16(2)29-21(23-24-25-29)20(17-7-9-18(10-8-17)26(3)4)27-11-13-28(14-12-27)22(30)19-6-5-15-31-19/h5-10,15-16,20H,11-14H2,1-4H3/t20-/m1/s1.
What are the key properties of [4-[(R)-[4-(dimethylamino)phenyl]-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[(R)-[4-(dimethylamino)phenyl]-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 423.52 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-[4-(dimethylamino)phenyl]-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 7388621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).