6-[(3E,6E)-5-methylidene-7-(2H-tetrazol-5-yl)hepta-1,3,6-trien-3-yl]-N-(piperidin-4-ylmethyl)pyridin-2-amine

C20H25N7 — CID 143631262

IUPAC6-[(3E,6E)-5-methylidene-7-(2H-tetrazol-5-yl)hepta-1,3,6-trien-3-yl]-N-(piperidin-4-ylmethyl)pyridin-2-amine
SMILESC=C/C(=C\C(=C)/C=C/c1nn[nH]n1)c1cccc(NCC2CCNCC2)n1
InChIInChI=1S/C20H25N7/c1-3-17(13-15(2)7-8-20-24-26-27-25-20)18-5-4-6-19(23-18)22-14-16-9-11-21-12-10-16/h3-8,13,16,21H,1-2,9-12,14H2,(H,22,23)(H,24,25,26,27)/b8-7+,17-13+
InChIKeyPUQHGBQNJBIZTB-UBFQYUKBSA-N
MW363.47 g/mol
LogP2.85
Rot. Bonds8

About 6-[(3E,6E)-5-methylidene-7-(2H-tetrazol-5-yl)hepta-1,3,6-trien-3-yl]-N-(piperidin-4-ylmethyl)pyridin-2-amine

6-[(3E,6E)-5-methylidene-7-(2H-tetrazol-5-yl)hepta-1,3,6-trien-3-yl]-N-(piperidin-4-ylmethyl)pyridin-2-amine (PubChem CID 143631262) has the molecular formula C20H25N7 and a molecular weight of 363.47 g/mol. Its IUPAC name is 6-[(3E,6E)-5-methylidene-7-(2H-tetrazol-5-yl)hepta-1,3,6-trien-3-yl]-N-(piperidin-4-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[(3E,6E)-5-methylidene-7-(2H-tetrazol-5-yl)hepta-1,3,6-trien-3-yl]-N-(piperidin-4-ylmethyl)pyridin-2-amine
PubChem CID143631262
Molecular FormulaC20H25N7
Molecular Weight363.47 g/mol
Exact Mass363.22
IUPAC Name6-[(3E,6E)-5-methylidene-7-(2H-tetrazol-5-yl)hepta-1,3,6-trien-3-yl]-N-(piperidin-4-ylmethyl)pyridin-2-amine
SMILESC=C/C(=C\C(=C)/C=C/c1nn[nH]n1)c1cccc(NCC2CCNCC2)n1
InChIInChI=1S/C20H25N7/c1-3-17(13-15(2)7-8-20-24-26-27-25-20)18-5-4-6-19(23-18)22-14-16-9-11-21-12-10-16/h3-8,13,16,21H,1-2,9-12,14H2,(H,22,23)(H,24,25,26,27)/b8-7+,17-13+
InChIKeyPUQHGBQNJBIZTB-UBFQYUKBSA-N
XLogP2.85
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3E,6E)-5-methylidene-7-(2H-tetrazol-5-yl)hepta-1,3,6-trien-3-yl]-N-(piperidin-4-ylmethyl)pyridin-2-amine?
The IUPAC name of 6-[(3E,6E)-5-methylidene-7-(2H-tetrazol-5-yl)hepta-1,3,6-trien-3-yl]-N-(piperidin-4-ylmethyl)pyridin-2-amine (CID 143631262) is 6-[(3E,6E)-5-methylidene-7-(2H-tetrazol-5-yl)hepta-1,3,6-trien-3-yl]-N-(piperidin-4-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 6-[(3E,6E)-5-methylidene-7-(2H-tetrazol-5-yl)hepta-1,3,6-trien-3-yl]-N-(piperidin-4-ylmethyl)pyridin-2-amine?
The canonical SMILES for 6-[(3E,6E)-5-methylidene-7-(2H-tetrazol-5-yl)hepta-1,3,6-trien-3-yl]-N-(piperidin-4-ylmethyl)pyridin-2-amine is C=C/C(=C\C(=C)/C=C/c1nn[nH]n1)c1cccc(NCC2CCNCC2)n1.
What is the InChIKey of 6-[(3E,6E)-5-methylidene-7-(2H-tetrazol-5-yl)hepta-1,3,6-trien-3-yl]-N-(piperidin-4-ylmethyl)pyridin-2-amine?
The InChIKey is PUQHGBQNJBIZTB-UBFQYUKBSA-N. The full InChI is InChI=1S/C20H25N7/c1-3-17(13-15(2)7-8-20-24-26-27-25-20)18-5-4-6-19(23-18)22-14-16-9-11-21-12-10-16/h3-8,13,16,21H,1-2,9-12,14H2,(H,22,23)(H,24,25,26,27)/b8-7+,17-13+.
What are the key properties of 6-[(3E,6E)-5-methylidene-7-(2H-tetrazol-5-yl)hepta-1,3,6-trien-3-yl]-N-(piperidin-4-ylmethyl)pyridin-2-amine?
6-[(3E,6E)-5-methylidene-7-(2H-tetrazol-5-yl)hepta-1,3,6-trien-3-yl]-N-(piperidin-4-ylmethyl)pyridin-2-amine has a molecular weight of 363.47 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3E,6E)-5-methylidene-7-(2H-tetrazol-5-yl)hepta-1,3,6-trien-3-yl]-N-(piperidin-4-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 143631262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).