(8S)-8-(3-chlorophenyl)-6-imino-2-methyl-3,4,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile

C19H16ClN5 — CID 91896198

IUPAC(8S)-8-(3-chlorophenyl)-6-imino-2-methyl-3,4,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)=C2CCN(C)CC2[C@@H](c2cccc(Cl)c2)C1(C#N)C#N
InChIInChI=1S/C19H16ClN5/c1-25-6-5-14-15(8-21)18(24)19(10-22,11-23)17(16(14)9-25)12-3-2-4-13(20)7-12/h2-4,7,16-17,24H,5-6,9H2,1H3/b24-18+/t16?,17-/m1/s1
InChIKeyZRSWVPMBYHBGOE-GMKLFUJOSA-N
MW349.83 g/mol
LogP3.26
Rot. Bonds1

About (8S)-8-(3-chlorophenyl)-6-imino-2-methyl-3,4,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile

(8S)-8-(3-chlorophenyl)-6-imino-2-methyl-3,4,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (PubChem CID 91896198) has the molecular formula C19H16ClN5 and a molecular weight of 349.83 g/mol. Its IUPAC name is (8S)-8-(3-chlorophenyl)-6-imino-2-methyl-3,4,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S)-8-(3-chlorophenyl)-6-imino-2-methyl-3,4,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
PubChem CID91896198
Molecular FormulaC19H16ClN5
Molecular Weight349.83 g/mol
Exact Mass349.11
IUPAC Name(8S)-8-(3-chlorophenyl)-6-imino-2-methyl-3,4,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)=C2CCN(C)CC2[C@@H](c2cccc(Cl)c2)C1(C#N)C#N
InChIInChI=1S/C19H16ClN5/c1-25-6-5-14-15(8-21)18(24)19(10-22,11-23)17(16(14)9-25)12-3-2-4-13(20)7-12/h2-4,7,16-17,24H,5-6,9H2,1H3/b24-18+/t16?,17-/m1/s1
InChIKeyZRSWVPMBYHBGOE-GMKLFUJOSA-N
XLogP3.26
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.83
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-(3-chlorophenyl)-6-imino-2-methyl-3,4,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8S)-8-(3-chlorophenyl)-6-imino-2-methyl-3,4,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (CID 91896198) is (8S)-8-(3-chlorophenyl)-6-imino-2-methyl-3,4,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S)-8-(3-chlorophenyl)-6-imino-2-methyl-3,4,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8S)-8-(3-chlorophenyl)-6-imino-2-methyl-3,4,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is [H]/N=C1\C(C#N)=C2CCN(C)CC2[C@@H](c2cccc(Cl)c2)C1(C#N)C#N.
What is the InChIKey of (8S)-8-(3-chlorophenyl)-6-imino-2-methyl-3,4,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The InChIKey is ZRSWVPMBYHBGOE-GMKLFUJOSA-N. The full InChI is InChI=1S/C19H16ClN5/c1-25-6-5-14-15(8-21)18(24)19(10-22,11-23)17(16(14)9-25)12-3-2-4-13(20)7-12/h2-4,7,16-17,24H,5-6,9H2,1H3/b24-18+/t16?,17-/m1/s1.
What are the key properties of (8S)-8-(3-chlorophenyl)-6-imino-2-methyl-3,4,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
(8S)-8-(3-chlorophenyl)-6-imino-2-methyl-3,4,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile has a molecular weight of 349.83 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(3-chlorophenyl)-6-imino-2-methyl-3,4,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 91896198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).