(8S,8aR)-6-amino-8-(2-methoxynaphthalen-1-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C26H25N5O — CID 1002447

IUPAC(8S,8aR)-6-amino-8-(2-methoxynaphthalen-1-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCOc1ccc2ccccc2c1[C@H]1[C@H]2CN(C(C)C)CC=C2C(C#N)=C(N)C1(C#N)C#N
InChIInChI=1S/C26H25N5O/c1-16(2)31-11-10-19-20(12-27)25(30)26(14-28,15-29)24(21(19)13-31)23-18-7-5-4-6-17(18)8-9-22(23)32-3/h4-10,16,21,24H,11,13,30H2,1-3H3/t21-,24+/m0/s1
InChIKeyRFCPOCQOZAUBTC-XUZZJYLKSA-N
MW423.52 g/mol
LogP3.98
Rot. Bonds3

About (8S,8aR)-6-amino-8-(2-methoxynaphthalen-1-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

(8S,8aR)-6-amino-8-(2-methoxynaphthalen-1-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 1002447) has the molecular formula C26H25N5O and a molecular weight of 423.52 g/mol. Its IUPAC name is (8S,8aR)-6-amino-8-(2-methoxynaphthalen-1-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aR)-6-amino-8-(2-methoxynaphthalen-1-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID1002447
Molecular FormulaC26H25N5O
Molecular Weight423.52 g/mol
Exact Mass423.21
IUPAC Name(8S,8aR)-6-amino-8-(2-methoxynaphthalen-1-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCOc1ccc2ccccc2c1[C@H]1[C@H]2CN(C(C)C)CC=C2C(C#N)=C(N)C1(C#N)C#N
InChIInChI=1S/C26H25N5O/c1-16(2)31-11-10-19-20(12-27)25(30)26(14-28,15-29)24(21(19)13-31)23-18-7-5-4-6-17(18)8-9-22(23)32-3/h4-10,16,21,24H,11,13,30H2,1-3H3/t21-,24+/m0/s1
InChIKeyRFCPOCQOZAUBTC-XUZZJYLKSA-N
XLogP3.98
TPSA109.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8S,8aR)-6-amino-8-(2-methoxynaphthalen-1-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-6-amino-8-(2-methoxynaphthalen-1-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aR)-6-amino-8-(2-methoxynaphthalen-1-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 1002447) is (8S,8aR)-6-amino-8-(2-methoxynaphthalen-1-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aR)-6-amino-8-(2-methoxynaphthalen-1-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aR)-6-amino-8-(2-methoxynaphthalen-1-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is COc1ccc2ccccc2c1[C@H]1[C@H]2CN(C(C)C)CC=C2C(C#N)=C(N)C1(C#N)C#N.
What is the InChIKey of (8S,8aR)-6-amino-8-(2-methoxynaphthalen-1-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is RFCPOCQOZAUBTC-XUZZJYLKSA-N. The full InChI is InChI=1S/C26H25N5O/c1-16(2)31-11-10-19-20(12-27)25(30)26(14-28,15-29)24(21(19)13-31)23-18-7-5-4-6-17(18)8-9-22(23)32-3/h4-10,16,21,24H,11,13,30H2,1-3H3/t21-,24+/m0/s1.
What are the key properties of (8S,8aR)-6-amino-8-(2-methoxynaphthalen-1-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8S,8aR)-6-amino-8-(2-methoxynaphthalen-1-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 423.52 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-6-amino-8-(2-methoxynaphthalen-1-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 1002447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).