[1-(naphthalen-2-ylmethyl)piperidin-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C27H30N4O3 — CID 46846326

IUPAC[1-(naphthalen-2-ylmethyl)piperidin-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CCCCN1Cc1ccc2ccccc2c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C27H30N4O3/c32-27(29-17-15-28(16-18-29)24-10-12-25(13-11-24)31(33)34)26-7-3-4-14-30(26)20-21-8-9-22-5-1-2-6-23(22)19-21/h1-2,5-6,8-13,19,26H,3-4,7,14-18,20H2
InChIKeyFZECPIBQWJVZLT-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.45
Rot. Bonds5

About [1-(naphthalen-2-ylmethyl)piperidin-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[1-(naphthalen-2-ylmethyl)piperidin-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 46846326) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is [1-(naphthalen-2-ylmethyl)piperidin-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(naphthalen-2-ylmethyl)piperidin-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID46846326
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name[1-(naphthalen-2-ylmethyl)piperidin-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CCCCN1Cc1ccc2ccccc2c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C27H30N4O3/c32-27(29-17-15-28(16-18-29)24-10-12-25(13-11-24)31(33)34)26-7-3-4-14-30(26)20-21-8-9-22-5-1-2-6-23(22)19-21/h1-2,5-6,8-13,19,26H,3-4,7,14-18,20H2
InChIKeyFZECPIBQWJVZLT-UHFFFAOYSA-N
XLogP4.45
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-(naphthalen-2-ylmethyl)piperidin-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(naphthalen-2-ylmethyl)piperidin-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(naphthalen-2-ylmethyl)piperidin-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 46846326) is [1-(naphthalen-2-ylmethyl)piperidin-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(naphthalen-2-ylmethyl)piperidin-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(naphthalen-2-ylmethyl)piperidin-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is O=C(C1CCCCN1Cc1ccc2ccccc2c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [1-(naphthalen-2-ylmethyl)piperidin-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is FZECPIBQWJVZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c32-27(29-17-15-28(16-18-29)24-10-12-25(13-11-24)31(33)34)26-7-3-4-14-30(26)20-21-8-9-22-5-1-2-6-23(22)19-21/h1-2,5-6,8-13,19,26H,3-4,7,14-18,20H2.
What are the key properties of [1-(naphthalen-2-ylmethyl)piperidin-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[1-(naphthalen-2-ylmethyl)piperidin-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 458.56 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(naphthalen-2-ylmethyl)piperidin-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46846326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).