(1S)-8-ethenyl-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinoline-1-carbaldehyde

C25H22N6O — CID 174676117

IUPAC(1S)-8-ethenyl-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinoline-1-carbaldehyde
SMILESC=Cc1cccc2c1[C@@H](C=O)N(c1ccccc1)C(C(C)Nc1ncnc3nc[nH]c13)=C2
InChIInChI=1S/C25H22N6O/c1-3-17-8-7-9-18-12-20(16(2)30-25-23-24(27-14-26-23)28-15-29-25)31(21(13-32)22(17)18)19-10-5-4-6-11-19/h3-16,21H,1H2,2H3,(H2,26,27,28,29,30)/t16?,21-/m1/s1
InChIKeySQIPRBANPZVPCJ-CAWMZFRYSA-N
MW422.49 g/mol
LogP4.60
Rot. Bonds6

About (1S)-8-ethenyl-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinoline-1-carbaldehyde

(1S)-8-ethenyl-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinoline-1-carbaldehyde (PubChem CID 174676117) has the molecular formula C25H22N6O and a molecular weight of 422.49 g/mol. Its IUPAC name is (1S)-8-ethenyl-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name(1S)-8-ethenyl-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinoline-1-carbaldehyde
PubChem CID174676117
Molecular FormulaC25H22N6O
Molecular Weight422.49 g/mol
Exact Mass422.19
IUPAC Name(1S)-8-ethenyl-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinoline-1-carbaldehyde
SMILESC=Cc1cccc2c1[C@@H](C=O)N(c1ccccc1)C(C(C)Nc1ncnc3nc[nH]c13)=C2
InChIInChI=1S/C25H22N6O/c1-3-17-8-7-9-18-12-20(16(2)30-25-23-24(27-14-26-23)28-15-29-25)31(21(13-32)22(17)18)19-10-5-4-6-11-19/h3-16,21H,1H2,2H3,(H2,26,27,28,29,30)/t16?,21-/m1/s1
InChIKeySQIPRBANPZVPCJ-CAWMZFRYSA-N
XLogP4.60
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-8-ethenyl-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinoline-1-carbaldehyde?
The IUPAC name of (1S)-8-ethenyl-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinoline-1-carbaldehyde (CID 174676117) is (1S)-8-ethenyl-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinoline-1-carbaldehyde.
What is the SMILES notation for (1S)-8-ethenyl-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinoline-1-carbaldehyde?
The canonical SMILES for (1S)-8-ethenyl-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinoline-1-carbaldehyde is C=Cc1cccc2c1[C@@H](C=O)N(c1ccccc1)C(C(C)Nc1ncnc3nc[nH]c13)=C2.
What is the InChIKey of (1S)-8-ethenyl-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinoline-1-carbaldehyde?
The InChIKey is SQIPRBANPZVPCJ-CAWMZFRYSA-N. The full InChI is InChI=1S/C25H22N6O/c1-3-17-8-7-9-18-12-20(16(2)30-25-23-24(27-14-26-23)28-15-29-25)31(21(13-32)22(17)18)19-10-5-4-6-11-19/h3-16,21H,1H2,2H3,(H2,26,27,28,29,30)/t16?,21-/m1/s1.
What are the key properties of (1S)-8-ethenyl-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinoline-1-carbaldehyde?
(1S)-8-ethenyl-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinoline-1-carbaldehyde has a molecular weight of 422.49 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-8-ethenyl-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinoline-1-carbaldehyde is sourced from PubChem (CID 174676117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).