(8S,8aR)-6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile

C22H23N5O2 — CID 660880

IUPAC(8S,8aR)-6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILESCOc1cc([C@@H]2[C@H]3CNCC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C
InChIInChI=1S/C22H23N5O2/c1-13(2)29-18-5-4-14(8-19(18)28-3)20-17-10-27-7-6-15(17)16(9-23)21(26)22(20,11-24)12-25/h4-6,8,13,17,20,27H,7,10,26H2,1-3H3/t17-,20+/m0/s1
InChIKeyXIFVIPBOUXUQRM-FXAWDEMLSA-N
MW389.46 g/mol
LogP2.50
Rot. Bonds4

About (8S,8aR)-6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile

(8S,8aR)-6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (PubChem CID 660880) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is (8S,8aR)-6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aR)-6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
PubChem CID660880
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name(8S,8aR)-6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILESCOc1cc([C@@H]2[C@H]3CNCC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C
InChIInChI=1S/C22H23N5O2/c1-13(2)29-18-5-4-14(8-19(18)28-3)20-17-10-27-7-6-15(17)16(9-23)21(26)22(20,11-24)12-25/h4-6,8,13,17,20,27H,7,10,26H2,1-3H3/t17-,20+/m0/s1
InChIKeyXIFVIPBOUXUQRM-FXAWDEMLSA-N
XLogP2.50
TPSA127.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.50
H-Bond Donors ≤ 52
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-8-(3-methoxy-4-propan-2-yloxyphenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aR)-6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (CID 660880) is (8S,8aR)-6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aR)-6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aR)-6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is COc1cc([C@@H]2[C@H]3CNCC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C.
What is the InChIKey of (8S,8aR)-6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The InChIKey is XIFVIPBOUXUQRM-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-13(2)29-18-5-4-14(8-19(18)28-3)20-17-10-27-7-6-15(17)16(9-23)21(26)22(20,11-24)12-25/h4-6,8,13,17,20,27H,7,10,26H2,1-3H3/t17-,20+/m0/s1.
What are the key properties of (8S,8aR)-6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
(8S,8aR)-6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile has a molecular weight of 389.46 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 660880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).