6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C23H25N5O2 — CID 650713

IUPAC6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCOc1cc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C
InChIInChI=1S/C23H25N5O2/c1-14(2)30-19-6-5-15(9-20(19)29-4)21-18-11-28(3)8-7-16(18)17(10-24)22(27)23(21,12-25)13-26/h5-7,9,14,18,21H,8,11,27H2,1-4H3
InChIKeyVDVBWVDRBZPWKZ-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.84
Rot. Bonds4

About 6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 650713) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID650713
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCOc1cc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C
InChIInChI=1S/C23H25N5O2/c1-14(2)30-19-6-5-15(9-20(19)29-4)21-18-11-28(3)8-7-16(18)17(10-24)22(27)23(21,12-25)13-26/h5-7,9,14,18,21H,8,11,27H2,1-4H3
InChIKeyVDVBWVDRBZPWKZ-UHFFFAOYSA-N
XLogP2.84
TPSA119.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 650713) is 6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is COc1cc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C.
What is the InChIKey of 6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is VDVBWVDRBZPWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-14(2)30-19-6-5-15(9-20(19)29-4)21-18-11-28(3)8-7-16(18)17(10-24)22(27)23(21,12-25)13-26/h5-7,9,14,18,21H,8,11,27H2,1-4H3.
What are the key properties of 6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 403.49 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 650713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).