(8S,8aR)-6-amino-2-ethyl-8-(3-methoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C24H27N5O2 — CID 6352048

IUPAC(8S,8aR)-6-amino-2-ethyl-8-(3-methoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCCOc1ccc([C@@H]2[C@H]3CN(CC)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC
InChIInChI=1S/C24H27N5O2/c1-4-10-31-20-7-6-16(11-21(20)30-3)22-19-13-29(5-2)9-8-17(19)18(12-25)23(28)24(22,14-26)15-27/h6-8,11,19,22H,4-5,9-10,13,28H2,1-3H3/t19-,22+/m0/s1
InChIKeyVBIMHFQLMFGIGD-SIKLNZKXSA-N
MW417.51 g/mol
LogP3.23
Rot. Bonds6

About (8S,8aR)-6-amino-2-ethyl-8-(3-methoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

(8S,8aR)-6-amino-2-ethyl-8-(3-methoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 6352048) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (8S,8aR)-6-amino-2-ethyl-8-(3-methoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aR)-6-amino-2-ethyl-8-(3-methoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID6352048
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name(8S,8aR)-6-amino-2-ethyl-8-(3-methoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCCOc1ccc([C@@H]2[C@H]3CN(CC)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC
InChIInChI=1S/C24H27N5O2/c1-4-10-31-20-7-6-16(11-21(20)30-3)22-19-13-29(5-2)9-8-17(19)18(12-25)23(28)24(22,14-26)15-27/h6-8,11,19,22H,4-5,9-10,13,28H2,1-3H3/t19-,22+/m0/s1
InChIKeyVBIMHFQLMFGIGD-SIKLNZKXSA-N
XLogP3.23
TPSA119.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.23
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 (8S,8aR)-6-amino-2-ethyl-8-(3-methoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aR)-6-amino-2-ethyl-8-(3-methoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 6352048) is (8S,8aR)-6-amino-2-ethyl-8-(3-methoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aR)-6-amino-2-ethyl-8-(3-methoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aR)-6-amino-2-ethyl-8-(3-methoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCCOc1ccc([C@@H]2[C@H]3CN(CC)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC.
What is the InChIKey of (8S,8aR)-6-amino-2-ethyl-8-(3-methoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is VBIMHFQLMFGIGD-SIKLNZKXSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-4-10-31-20-7-6-16(11-21(20)30-3)22-19-13-29(5-2)9-8-17(19)18(12-25)23(28)24(22,14-26)15-27/h6-8,11,19,22H,4-5,9-10,13,28H2,1-3H3/t19-,22+/m0/s1.
What are the key properties of (8S,8aR)-6-amino-2-ethyl-8-(3-methoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8S,8aR)-6-amino-2-ethyl-8-(3-methoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 417.51 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-6-amino-2-ethyl-8-(3-methoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 6352048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).