(1Z,3E)-3-[(5S)-6-ethyl-5,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinolin-9-yl]-4,5-dimethylhexa-1,3-dien-1-amine

C25H33N5 — CID 145072042

IUPAC(1Z,3E)-3-[(5S)-6-ethyl-5,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinolin-9-yl]-4,5-dimethylhexa-1,3-dien-1-amine
SMILESCCC1C2N(C)c3nc(C(/C=C\N)=C(\C)C(C)C)ncc3N2c2ccccc2[C@H]1C
InChIInChI=1S/C25H33N5/c1-7-18-17(5)19-10-8-9-11-21(19)30-22-14-27-23(28-24(22)29(6)25(18)30)20(12-13-26)16(4)15(2)3/h8-15,17-18,25H,7,26H2,1-6H3/b13-12-,20-16+/t17-,18?,25?/m0/s1
InChIKeyLUDTUYFHZKXXOE-ZBCLLUSRSA-N
MW403.57 g/mol
LogP5.44
Rot. Bonds4

About (1Z,3E)-3-[(5S)-6-ethyl-5,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinolin-9-yl]-4,5-dimethylhexa-1,3-dien-1-amine

(1Z,3E)-3-[(5S)-6-ethyl-5,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinolin-9-yl]-4,5-dimethylhexa-1,3-dien-1-amine (PubChem CID 145072042) has the molecular formula C25H33N5 and a molecular weight of 403.57 g/mol. Its IUPAC name is (1Z,3E)-3-[(5S)-6-ethyl-5,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinolin-9-yl]-4,5-dimethylhexa-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-3-[(5S)-6-ethyl-5,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinolin-9-yl]-4,5-dimethylhexa-1,3-dien-1-amine
PubChem CID145072042
Molecular FormulaC25H33N5
Molecular Weight403.57 g/mol
Exact Mass403.27
IUPAC Name(1Z,3E)-3-[(5S)-6-ethyl-5,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinolin-9-yl]-4,5-dimethylhexa-1,3-dien-1-amine
SMILESCCC1C2N(C)c3nc(C(/C=C\N)=C(\C)C(C)C)ncc3N2c2ccccc2[C@H]1C
InChIInChI=1S/C25H33N5/c1-7-18-17(5)19-10-8-9-11-21(19)30-22-14-27-23(28-24(22)29(6)25(18)30)20(12-13-26)16(4)15(2)3/h8-15,17-18,25H,7,26H2,1-6H3/b13-12-,20-16+/t17-,18?,25?/m0/s1
InChIKeyLUDTUYFHZKXXOE-ZBCLLUSRSA-N
XLogP5.44
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1Z,3E)-3-[(5S)-6-ethyl-5,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinolin-9-yl]-4,5-dimethylhexa-1,3-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-3-[(5S)-6-ethyl-5,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinolin-9-yl]-4,5-dimethylhexa-1,3-dien-1-amine?
The IUPAC name of (1Z,3E)-3-[(5S)-6-ethyl-5,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinolin-9-yl]-4,5-dimethylhexa-1,3-dien-1-amine (CID 145072042) is (1Z,3E)-3-[(5S)-6-ethyl-5,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinolin-9-yl]-4,5-dimethylhexa-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3E)-3-[(5S)-6-ethyl-5,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinolin-9-yl]-4,5-dimethylhexa-1,3-dien-1-amine?
The canonical SMILES for (1Z,3E)-3-[(5S)-6-ethyl-5,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinolin-9-yl]-4,5-dimethylhexa-1,3-dien-1-amine is CCC1C2N(C)c3nc(C(/C=C\N)=C(\C)C(C)C)ncc3N2c2ccccc2[C@H]1C.
What is the InChIKey of (1Z,3E)-3-[(5S)-6-ethyl-5,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinolin-9-yl]-4,5-dimethylhexa-1,3-dien-1-amine?
The InChIKey is LUDTUYFHZKXXOE-ZBCLLUSRSA-N. The full InChI is InChI=1S/C25H33N5/c1-7-18-17(5)19-10-8-9-11-21(19)30-22-14-27-23(28-24(22)29(6)25(18)30)20(12-13-26)16(4)15(2)3/h8-15,17-18,25H,7,26H2,1-6H3/b13-12-,20-16+/t17-,18?,25?/m0/s1.
What are the key properties of (1Z,3E)-3-[(5S)-6-ethyl-5,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinolin-9-yl]-4,5-dimethylhexa-1,3-dien-1-amine?
(1Z,3E)-3-[(5S)-6-ethyl-5,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinolin-9-yl]-4,5-dimethylhexa-1,3-dien-1-amine has a molecular weight of 403.57 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-3-[(5S)-6-ethyl-5,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinolin-9-yl]-4,5-dimethylhexa-1,3-dien-1-amine is sourced from PubChem (CID 145072042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).