(3S)-3-ethyl-2-[1-[1-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyldiazenyl]-2-methylprop-1-enyl]-3H-isoindol-1-imine

C26H29N7O — CID 146244546

IUPAC(3S)-3-ethyl-2-[1-[1-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyldiazenyl]-2-methylprop-1-enyl]-3H-isoindol-1-imine
SMILES[H]/N=C1\c2ccccc2[C@H](CC)N1C(/N=N/C(=C)c1ccc(-n2cnc(C)c2)c(OC)n1)=C(C)C
InChIInChI=1S/C26H29N7O/c1-7-22-19-10-8-9-11-20(19)24(27)33(22)25(16(2)3)31-30-18(5)21-12-13-23(26(29-21)34-6)32-14-17(4)28-15-32/h8-15,22,27H,5,7H2,1-4,6H3/b27-24+,31-30+/t22-/m0/s1
InChIKeyHVWTWEFFPKLJPN-MRSONMSCSA-N
MW455.57 g/mol
LogP6.05
Rot. Bonds7

About (3S)-3-ethyl-2-[1-[1-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyldiazenyl]-2-methylprop-1-enyl]-3H-isoindol-1-imine

(3S)-3-ethyl-2-[1-[1-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyldiazenyl]-2-methylprop-1-enyl]-3H-isoindol-1-imine (PubChem CID 146244546) has the molecular formula C26H29N7O and a molecular weight of 455.57 g/mol. Its IUPAC name is (3S)-3-ethyl-2-[1-[1-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyldiazenyl]-2-methylprop-1-enyl]-3H-isoindol-1-imine.

Molecular Properties

Compound Name(3S)-3-ethyl-2-[1-[1-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyldiazenyl]-2-methylprop-1-enyl]-3H-isoindol-1-imine
PubChem CID146244546
Molecular FormulaC26H29N7O
Molecular Weight455.57 g/mol
Exact Mass455.24
IUPAC Name(3S)-3-ethyl-2-[1-[1-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyldiazenyl]-2-methylprop-1-enyl]-3H-isoindol-1-imine
SMILES[H]/N=C1\c2ccccc2[C@H](CC)N1C(/N=N/C(=C)c1ccc(-n2cnc(C)c2)c(OC)n1)=C(C)C
InChIInChI=1S/C26H29N7O/c1-7-22-19-10-8-9-11-20(19)24(27)33(22)25(16(2)3)31-30-18(5)21-12-13-23(26(29-21)34-6)32-14-17(4)28-15-32/h8-15,22,27H,5,7H2,1-4,6H3/b27-24+,31-30+/t22-/m0/s1
InChIKeyHVWTWEFFPKLJPN-MRSONMSCSA-N
XLogP6.05
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-2-[1-[1-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyldiazenyl]-2-methylprop-1-enyl]-3H-isoindol-1-imine?
The IUPAC name of (3S)-3-ethyl-2-[1-[1-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyldiazenyl]-2-methylprop-1-enyl]-3H-isoindol-1-imine (CID 146244546) is (3S)-3-ethyl-2-[1-[1-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyldiazenyl]-2-methylprop-1-enyl]-3H-isoindol-1-imine.
What is the SMILES notation for (3S)-3-ethyl-2-[1-[1-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyldiazenyl]-2-methylprop-1-enyl]-3H-isoindol-1-imine?
The canonical SMILES for (3S)-3-ethyl-2-[1-[1-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyldiazenyl]-2-methylprop-1-enyl]-3H-isoindol-1-imine is [H]/N=C1\c2ccccc2[C@H](CC)N1C(/N=N/C(=C)c1ccc(-n2cnc(C)c2)c(OC)n1)=C(C)C.
What is the InChIKey of (3S)-3-ethyl-2-[1-[1-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyldiazenyl]-2-methylprop-1-enyl]-3H-isoindol-1-imine?
The InChIKey is HVWTWEFFPKLJPN-MRSONMSCSA-N. The full InChI is InChI=1S/C26H29N7O/c1-7-22-19-10-8-9-11-20(19)24(27)33(22)25(16(2)3)31-30-18(5)21-12-13-23(26(29-21)34-6)32-14-17(4)28-15-32/h8-15,22,27H,5,7H2,1-4,6H3/b27-24+,31-30+/t22-/m0/s1.
What are the key properties of (3S)-3-ethyl-2-[1-[1-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyldiazenyl]-2-methylprop-1-enyl]-3H-isoindol-1-imine?
(3S)-3-ethyl-2-[1-[1-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyldiazenyl]-2-methylprop-1-enyl]-3H-isoindol-1-imine has a molecular weight of 455.57 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-2-[1-[1-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyldiazenyl]-2-methylprop-1-enyl]-3H-isoindol-1-imine is sourced from PubChem (CID 146244546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).