N-(2-cyclooctylethyl)-6-[(3Z,5Z)-4-(ethenyliminomethyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]imidazo[1,2-a]pyrazin-8-amine

C29H39N5 — CID 146569010

IUPACN-(2-cyclooctylethyl)-6-[(3Z,5Z)-4-(ethenyliminomethyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]imidazo[1,2-a]pyrazin-8-amine
SMILESC=C/N=C\C(\C=C/C)=C(\C=C/C)C(=C)c1cn2ccnc2c(NCCC2CCCCCCC2)n1
InChIInChI=1S/C29H39N5/c1-5-13-25(21-30-7-3)26(14-6-2)23(4)27-22-34-20-19-32-29(34)28(33-27)31-18-17-24-15-11-9-8-10-12-16-24/h5-7,13-14,19-22,24H,3-4,8-12,15-18H2,1-2H3,(H,31,33)/b13-5-,14-6-,26-25-,30-21+
InChIKeySQOMNWFGDCAMPP-GRLHZJSRSA-N
MW457.67 g/mol
LogP7.57
Rot. Bonds10

About N-(2-cyclooctylethyl)-6-[(3Z,5Z)-4-(ethenyliminomethyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]imidazo[1,2-a]pyrazin-8-amine

N-(2-cyclooctylethyl)-6-[(3Z,5Z)-4-(ethenyliminomethyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]imidazo[1,2-a]pyrazin-8-amine (PubChem CID 146569010) has the molecular formula C29H39N5 and a molecular weight of 457.67 g/mol. Its IUPAC name is N-(2-cyclooctylethyl)-6-[(3Z,5Z)-4-(ethenyliminomethyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]imidazo[1,2-a]pyrazin-8-amine.

Molecular Properties

Compound NameN-(2-cyclooctylethyl)-6-[(3Z,5Z)-4-(ethenyliminomethyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]imidazo[1,2-a]pyrazin-8-amine
PubChem CID146569010
Molecular FormulaC29H39N5
Molecular Weight457.67 g/mol
Exact Mass457.32
IUPAC NameN-(2-cyclooctylethyl)-6-[(3Z,5Z)-4-(ethenyliminomethyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]imidazo[1,2-a]pyrazin-8-amine
SMILESC=C/N=C\C(\C=C/C)=C(\C=C/C)C(=C)c1cn2ccnc2c(NCCC2CCCCCCC2)n1
InChIInChI=1S/C29H39N5/c1-5-13-25(21-30-7-3)26(14-6-2)23(4)27-22-34-20-19-32-29(34)28(33-27)31-18-17-24-15-11-9-8-10-12-16-24/h5-7,13-14,19-22,24H,3-4,8-12,15-18H2,1-2H3,(H,31,33)/b13-5-,14-6-,26-25-,30-21+
InChIKeySQOMNWFGDCAMPP-GRLHZJSRSA-N
XLogP7.57
TPSA54.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.67
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclooctylethyl)-6-[(3Z,5Z)-4-(ethenyliminomethyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]imidazo[1,2-a]pyrazin-8-amine?
The IUPAC name of N-(2-cyclooctylethyl)-6-[(3Z,5Z)-4-(ethenyliminomethyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]imidazo[1,2-a]pyrazin-8-amine (CID 146569010) is N-(2-cyclooctylethyl)-6-[(3Z,5Z)-4-(ethenyliminomethyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]imidazo[1,2-a]pyrazin-8-amine.
What is the SMILES notation for N-(2-cyclooctylethyl)-6-[(3Z,5Z)-4-(ethenyliminomethyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]imidazo[1,2-a]pyrazin-8-amine?
The canonical SMILES for N-(2-cyclooctylethyl)-6-[(3Z,5Z)-4-(ethenyliminomethyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]imidazo[1,2-a]pyrazin-8-amine is C=C/N=C\C(\C=C/C)=C(\C=C/C)C(=C)c1cn2ccnc2c(NCCC2CCCCCCC2)n1.
What is the InChIKey of N-(2-cyclooctylethyl)-6-[(3Z,5Z)-4-(ethenyliminomethyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]imidazo[1,2-a]pyrazin-8-amine?
The InChIKey is SQOMNWFGDCAMPP-GRLHZJSRSA-N. The full InChI is InChI=1S/C29H39N5/c1-5-13-25(21-30-7-3)26(14-6-2)23(4)27-22-34-20-19-32-29(34)28(33-27)31-18-17-24-15-11-9-8-10-12-16-24/h5-7,13-14,19-22,24H,3-4,8-12,15-18H2,1-2H3,(H,31,33)/b13-5-,14-6-,26-25-,30-21+.
What are the key properties of N-(2-cyclooctylethyl)-6-[(3Z,5Z)-4-(ethenyliminomethyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]imidazo[1,2-a]pyrazin-8-amine?
N-(2-cyclooctylethyl)-6-[(3Z,5Z)-4-(ethenyliminomethyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]imidazo[1,2-a]pyrazin-8-amine has a molecular weight of 457.67 g/mol, XLogP of 7.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclooctylethyl)-6-[(3Z,5Z)-4-(ethenyliminomethyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]imidazo[1,2-a]pyrazin-8-amine is sourced from PubChem (CID 146569010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).