4-[7-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrol-5-yl]cyclododecyl]piperidine

C28H46N2 — CID 174330256

IUPAC4-[7-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrol-5-yl]cyclododecyl]piperidine
SMILESC=C(/C=C\C=C/C)C1CN=C(C2CCCCCC(C3CCNCC3)CCCCC2)C1
InChIInChI=1S/C28H46N2/c1-3-4-7-12-23(2)27-21-28(30-22-27)26-15-10-5-8-13-24(14-9-6-11-16-26)25-17-19-29-20-18-25/h3-4,7,12,24-27,29H,2,5-6,8-11,13-22H2,1H3/b4-3-,12-7-
InChIKeyHMAGGJCDFMJMAB-DQXWCLFKSA-N
MW410.69 g/mol
LogP7.28
Rot. Bonds5

About 4-[7-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrol-5-yl]cyclododecyl]piperidine

4-[7-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrol-5-yl]cyclododecyl]piperidine (PubChem CID 174330256) has the molecular formula C28H46N2 and a molecular weight of 410.69 g/mol. Its IUPAC name is 4-[7-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrol-5-yl]cyclododecyl]piperidine.

Molecular Properties

Compound Name4-[7-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrol-5-yl]cyclododecyl]piperidine
PubChem CID174330256
Molecular FormulaC28H46N2
Molecular Weight410.69 g/mol
Exact Mass410.37
IUPAC Name4-[7-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrol-5-yl]cyclododecyl]piperidine
SMILESC=C(/C=C\C=C/C)C1CN=C(C2CCCCCC(C3CCNCC3)CCCCC2)C1
InChIInChI=1S/C28H46N2/c1-3-4-7-12-23(2)27-21-28(30-22-27)26-15-10-5-8-13-24(14-9-6-11-16-26)25-17-19-29-20-18-25/h3-4,7,12,24-27,29H,2,5-6,8-11,13-22H2,1H3/b4-3-,12-7-
InChIKeyHMAGGJCDFMJMAB-DQXWCLFKSA-N
XLogP7.28
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrol-5-yl]cyclododecyl]piperidine?
The IUPAC name of 4-[7-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrol-5-yl]cyclododecyl]piperidine (CID 174330256) is 4-[7-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrol-5-yl]cyclododecyl]piperidine.
What is the SMILES notation for 4-[7-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrol-5-yl]cyclododecyl]piperidine?
The canonical SMILES for 4-[7-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrol-5-yl]cyclododecyl]piperidine is C=C(/C=C\C=C/C)C1CN=C(C2CCCCCC(C3CCNCC3)CCCCC2)C1.
What is the InChIKey of 4-[7-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrol-5-yl]cyclododecyl]piperidine?
The InChIKey is HMAGGJCDFMJMAB-DQXWCLFKSA-N. The full InChI is InChI=1S/C28H46N2/c1-3-4-7-12-23(2)27-21-28(30-22-27)26-15-10-5-8-13-24(14-9-6-11-16-26)25-17-19-29-20-18-25/h3-4,7,12,24-27,29H,2,5-6,8-11,13-22H2,1H3/b4-3-,12-7-.
What are the key properties of 4-[7-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrol-5-yl]cyclododecyl]piperidine?
4-[7-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrol-5-yl]cyclododecyl]piperidine has a molecular weight of 410.69 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrol-5-yl]cyclododecyl]piperidine is sourced from PubChem (CID 174330256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).