(8R,8aS)-6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C25H29N5O2 — CID 93048902

IUPAC(8R,8aS)-6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCCOc1ccc([C@H]2[C@@H]3CN(CCC)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC
InChIInChI=1S/C25H29N5O2/c1-4-9-30-10-8-18-19(13-26)24(29)25(15-27,16-28)23(20(18)14-30)17-6-7-21(32-11-5-2)22(12-17)31-3/h6-8,12,20,23H,4-5,9-11,14,29H2,1-3H3/t20-,23+/m1/s1
InChIKeySOVSOMGHTRRJRN-OFNKIYASSA-N
MW431.54 g/mol
LogP3.62
Rot. Bonds7

About (8R,8aS)-6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

(8R,8aS)-6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 93048902) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is (8R,8aS)-6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aS)-6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID93048902
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name(8R,8aS)-6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCCOc1ccc([C@H]2[C@@H]3CN(CCC)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC
InChIInChI=1S/C25H29N5O2/c1-4-9-30-10-8-18-19(13-26)24(29)25(15-27,16-28)23(20(18)14-30)17-6-7-21(32-11-5-2)22(12-17)31-3/h6-8,12,20,23H,4-5,9-11,14,29H2,1-3H3/t20-,23+/m1/s1
InChIKeySOVSOMGHTRRJRN-OFNKIYASSA-N
XLogP3.62
TPSA119.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.62
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 (8R,8aS)-6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aS)-6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 93048902) is (8R,8aS)-6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aS)-6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aS)-6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCCOc1ccc([C@H]2[C@@H]3CN(CCC)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC.
What is the InChIKey of (8R,8aS)-6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is SOVSOMGHTRRJRN-OFNKIYASSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-4-9-30-10-8-18-19(13-26)24(29)25(15-27,16-28)23(20(18)14-30)17-6-7-21(32-11-5-2)22(12-17)31-3/h6-8,12,20,23H,4-5,9-11,14,29H2,1-3H3/t20-,23+/m1/s1.
What are the key properties of (8R,8aS)-6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8R,8aS)-6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 431.54 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 93048902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).