2-[4-(4-bromo-3-methylphenyl)piperidine-1-carbonyl]spiro[3.3]heptane-6-carbonitrile

C21H25BrN2O — CID 166226302

IUPAC2-[4-(4-bromo-3-methylphenyl)piperidine-1-carbonyl]spiro[3.3]heptane-6-carbonitrile
SMILESCc1cc(C2CCN(C(=O)C3CC4(CC(C#N)C4)C3)CC2)ccc1Br
InChIInChI=1S/C21H25BrN2O/c1-14-8-17(2-3-19(14)22)16-4-6-24(7-5-16)20(25)18-11-21(12-18)9-15(10-21)13-23/h2-3,8,15-16,18H,4-7,9-12H2,1H3
InChIKeyKZJMSQGZMBXACV-UHFFFAOYSA-N
MW401.35 g/mol
LogP4.79
Rot. Bonds2

About 2-[4-(4-bromo-3-methylphenyl)piperidine-1-carbonyl]spiro[3.3]heptane-6-carbonitrile

2-[4-(4-bromo-3-methylphenyl)piperidine-1-carbonyl]spiro[3.3]heptane-6-carbonitrile (PubChem CID 166226302) has the molecular formula C21H25BrN2O and a molecular weight of 401.35 g/mol. Its IUPAC name is 2-[4-(4-bromo-3-methylphenyl)piperidine-1-carbonyl]spiro[3.3]heptane-6-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-bromo-3-methylphenyl)piperidine-1-carbonyl]spiro[3.3]heptane-6-carbonitrile
PubChem CID166226302
Molecular FormulaC21H25BrN2O
Molecular Weight401.35 g/mol
Exact Mass400.12
IUPAC Name2-[4-(4-bromo-3-methylphenyl)piperidine-1-carbonyl]spiro[3.3]heptane-6-carbonitrile
SMILESCc1cc(C2CCN(C(=O)C3CC4(CC(C#N)C4)C3)CC2)ccc1Br
InChIInChI=1S/C21H25BrN2O/c1-14-8-17(2-3-19(14)22)16-4-6-24(7-5-16)20(25)18-11-21(12-18)9-15(10-21)13-23/h2-3,8,15-16,18H,4-7,9-12H2,1H3
InChIKeyKZJMSQGZMBXACV-UHFFFAOYSA-N
XLogP4.79
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-3-methylphenyl)piperidine-1-carbonyl]spiro[3.3]heptane-6-carbonitrile?
The IUPAC name of 2-[4-(4-bromo-3-methylphenyl)piperidine-1-carbonyl]spiro[3.3]heptane-6-carbonitrile (CID 166226302) is 2-[4-(4-bromo-3-methylphenyl)piperidine-1-carbonyl]spiro[3.3]heptane-6-carbonitrile.
What is the SMILES notation for 2-[4-(4-bromo-3-methylphenyl)piperidine-1-carbonyl]spiro[3.3]heptane-6-carbonitrile?
The canonical SMILES for 2-[4-(4-bromo-3-methylphenyl)piperidine-1-carbonyl]spiro[3.3]heptane-6-carbonitrile is Cc1cc(C2CCN(C(=O)C3CC4(CC(C#N)C4)C3)CC2)ccc1Br.
What is the InChIKey of 2-[4-(4-bromo-3-methylphenyl)piperidine-1-carbonyl]spiro[3.3]heptane-6-carbonitrile?
The InChIKey is KZJMSQGZMBXACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O/c1-14-8-17(2-3-19(14)22)16-4-6-24(7-5-16)20(25)18-11-21(12-18)9-15(10-21)13-23/h2-3,8,15-16,18H,4-7,9-12H2,1H3.
What are the key properties of 2-[4-(4-bromo-3-methylphenyl)piperidine-1-carbonyl]spiro[3.3]heptane-6-carbonitrile?
2-[4-(4-bromo-3-methylphenyl)piperidine-1-carbonyl]spiro[3.3]heptane-6-carbonitrile has a molecular weight of 401.35 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-3-methylphenyl)piperidine-1-carbonyl]spiro[3.3]heptane-6-carbonitrile is sourced from PubChem (CID 166226302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).