(2E,4E,6E)-N-[(7-chloroquinoxalin-6-yl)methyl]-4-(4,7-diazaspiro[2.5]octan-4-yl)-7-methylnona-2,4,6-trien-3-amine

C25H32ClN5 — CID 176561466

IUPAC(2E,4E,6E)-N-[(7-chloroquinoxalin-6-yl)methyl]-4-(4,7-diazaspiro[2.5]octan-4-yl)-7-methylnona-2,4,6-trien-3-amine
SMILESC/C=C(NCc1cc2nccnc2cc1Cl)\C(=C/C=C(\C)CC)N1CCNCC12CC2
InChIInChI=1S/C25H32ClN5/c1-4-18(3)6-7-24(31-13-12-27-17-25(31)8-9-25)21(5-2)30-16-19-14-22-23(15-20(19)26)29-11-10-28-22/h5-7,10-11,14-15,27,30H,4,8-9,12-13,16-17H2,1-3H3/b18-6+,21-5+,24-7+
InChIKeyWOCSAKHIBQRZCZ-ODKXFMEMSA-N
MW438.02 g/mol
LogP4.95
Rot. Bonds7

About (2E,4E,6E)-N-[(7-chloroquinoxalin-6-yl)methyl]-4-(4,7-diazaspiro[2.5]octan-4-yl)-7-methylnona-2,4,6-trien-3-amine

(2E,4E,6E)-N-[(7-chloroquinoxalin-6-yl)methyl]-4-(4,7-diazaspiro[2.5]octan-4-yl)-7-methylnona-2,4,6-trien-3-amine (PubChem CID 176561466) has the molecular formula C25H32ClN5 and a molecular weight of 438.02 g/mol. Its IUPAC name is (2E,4E,6E)-N-[(7-chloroquinoxalin-6-yl)methyl]-4-(4,7-diazaspiro[2.5]octan-4-yl)-7-methylnona-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4E,6E)-N-[(7-chloroquinoxalin-6-yl)methyl]-4-(4,7-diazaspiro[2.5]octan-4-yl)-7-methylnona-2,4,6-trien-3-amine
PubChem CID176561466
Molecular FormulaC25H32ClN5
Molecular Weight438.02 g/mol
Exact Mass437.23
IUPAC Name(2E,4E,6E)-N-[(7-chloroquinoxalin-6-yl)methyl]-4-(4,7-diazaspiro[2.5]octan-4-yl)-7-methylnona-2,4,6-trien-3-amine
SMILESC/C=C(NCc1cc2nccnc2cc1Cl)\C(=C/C=C(\C)CC)N1CCNCC12CC2
InChIInChI=1S/C25H32ClN5/c1-4-18(3)6-7-24(31-13-12-27-17-25(31)8-9-25)21(5-2)30-16-19-14-22-23(15-20(19)26)29-11-10-28-22/h5-7,10-11,14-15,27,30H,4,8-9,12-13,16-17H2,1-3H3/b18-6+,21-5+,24-7+
InChIKeyWOCSAKHIBQRZCZ-ODKXFMEMSA-N
XLogP4.95
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.02
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E,4E,6E)-N-[(7-chloroquinoxalin-6-yl)methyl]-4-(4,7-diazaspiro[2.5]octan-4-yl)-7-methylnona-2,4,6-trien-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-N-[(7-chloroquinoxalin-6-yl)methyl]-4-(4,7-diazaspiro[2.5]octan-4-yl)-7-methylnona-2,4,6-trien-3-amine?
The IUPAC name of (2E,4E,6E)-N-[(7-chloroquinoxalin-6-yl)methyl]-4-(4,7-diazaspiro[2.5]octan-4-yl)-7-methylnona-2,4,6-trien-3-amine (CID 176561466) is (2E,4E,6E)-N-[(7-chloroquinoxalin-6-yl)methyl]-4-(4,7-diazaspiro[2.5]octan-4-yl)-7-methylnona-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4E,6E)-N-[(7-chloroquinoxalin-6-yl)methyl]-4-(4,7-diazaspiro[2.5]octan-4-yl)-7-methylnona-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4E,6E)-N-[(7-chloroquinoxalin-6-yl)methyl]-4-(4,7-diazaspiro[2.5]octan-4-yl)-7-methylnona-2,4,6-trien-3-amine is C/C=C(NCc1cc2nccnc2cc1Cl)\C(=C/C=C(\C)CC)N1CCNCC12CC2.
What is the InChIKey of (2E,4E,6E)-N-[(7-chloroquinoxalin-6-yl)methyl]-4-(4,7-diazaspiro[2.5]octan-4-yl)-7-methylnona-2,4,6-trien-3-amine?
The InChIKey is WOCSAKHIBQRZCZ-ODKXFMEMSA-N. The full InChI is InChI=1S/C25H32ClN5/c1-4-18(3)6-7-24(31-13-12-27-17-25(31)8-9-25)21(5-2)30-16-19-14-22-23(15-20(19)26)29-11-10-28-22/h5-7,10-11,14-15,27,30H,4,8-9,12-13,16-17H2,1-3H3/b18-6+,21-5+,24-7+.
What are the key properties of (2E,4E,6E)-N-[(7-chloroquinoxalin-6-yl)methyl]-4-(4,7-diazaspiro[2.5]octan-4-yl)-7-methylnona-2,4,6-trien-3-amine?
(2E,4E,6E)-N-[(7-chloroquinoxalin-6-yl)methyl]-4-(4,7-diazaspiro[2.5]octan-4-yl)-7-methylnona-2,4,6-trien-3-amine has a molecular weight of 438.02 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-N-[(7-chloroquinoxalin-6-yl)methyl]-4-(4,7-diazaspiro[2.5]octan-4-yl)-7-methylnona-2,4,6-trien-3-amine is sourced from PubChem (CID 176561466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).