N-[2-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

C25H34N4O3 — CID 24819475

IUPACN-[2-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)=CCCC(C)CN1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H34N4O3/c1-18(2)5-4-6-19(3)16-28-13-10-21(11-14-28)29-24(9-12-26-29)27-25(30)20-7-8-22-23(15-20)32-17-31-22/h5,7-9,12,15,19,21H,4,6,10-11,13-14,16-17H2,1-3H3,(H,27,30)
InChIKeyTTWDEIYULUKQGR-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.88
Rot. Bonds8

About N-[2-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

N-[2-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 24819475) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[2-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID24819475
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC NameN-[2-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)=CCCC(C)CN1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H34N4O3/c1-18(2)5-4-6-19(3)16-28-13-10-21(11-14-28)29-24(9-12-26-29)27-25(30)20-7-8-22-23(15-20)32-17-31-22/h5,7-9,12,15,19,21H,4,6,10-11,13-14,16-17H2,1-3H3,(H,27,30)
InChIKeyTTWDEIYULUKQGR-UHFFFAOYSA-N
XLogP4.88
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (CID 24819475) is N-[2-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is CC(C)=CCCC(C)CN1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[2-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is TTWDEIYULUKQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-18(2)5-4-6-19(3)16-28-13-10-21(11-14-28)29-24(9-12-26-29)27-25(30)20-7-8-22-23(15-20)32-17-31-22/h5,7-9,12,15,19,21H,4,6,10-11,13-14,16-17H2,1-3H3,(H,27,30).
What are the key properties of N-[2-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 438.57 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 24819475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).