[4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanone

C22H27N5O4 — CID 29105052

IUPAC[4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)[C@H]3CCCN(c4ccc([N+](=O)[O-])cn4)C3)CC2)cc1
InChIInChI=1S/C22H27N5O4/c1-31-20-7-4-18(5-8-20)24-11-13-25(14-12-24)22(28)17-3-2-10-26(16-17)21-9-6-19(15-23-21)27(29)30/h4-9,15,17H,2-3,10-14,16H2,1H3/t17-/m0/s1
InChIKeyFFIUYOJRBXFWMM-KRWDZBQOSA-N
MW425.49 g/mol
LogP2.56
Rot. Bonds5

About [4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanone

[4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanone (PubChem CID 29105052) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanone
PubChem CID29105052
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name[4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)[C@H]3CCCN(c4ccc([N+](=O)[O-])cn4)C3)CC2)cc1
InChIInChI=1S/C22H27N5O4/c1-31-20-7-4-18(5-8-20)24-11-13-25(14-12-24)22(28)17-3-2-10-26(16-17)21-9-6-19(15-23-21)27(29)30/h4-9,15,17H,2-3,10-14,16H2,1H3/t17-/m0/s1
InChIKeyFFIUYOJRBXFWMM-KRWDZBQOSA-N
XLogP2.56
TPSA92.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanone?
The IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanone (CID 29105052) is [4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanone?
The canonical SMILES for [4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanone is COc1ccc(N2CCN(C(=O)[C@H]3CCCN(c4ccc([N+](=O)[O-])cn4)C3)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanone?
The InChIKey is FFIUYOJRBXFWMM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-31-20-7-4-18(5-8-20)24-11-13-25(14-12-24)22(28)17-3-2-10-26(16-17)21-9-6-19(15-23-21)27(29)30/h4-9,15,17H,2-3,10-14,16H2,1H3/t17-/m0/s1.
What are the key properties of [4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanone?
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanone has a molecular weight of 425.49 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanone is sourced from PubChem (CID 29105052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).