(1S,4S,4aR,6R)-2-imino-6-methyl-4-propyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

C17H20N4 — CID 11870187

IUPAC(1S,4S,4aR,6R)-2-imino-6-methyl-4-propyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C2=CC[C@@H](C)C[C@@H]2[C@H](CCC)C1(C#N)C#N
InChIInChI=1S/C17H20N4/c1-3-4-15-13-7-11(2)5-6-12(13)14(8-18)16(21)17(15,9-19)10-20/h6,11,13-15,21H,3-5,7H2,1-2H3/b21-16+/t11-,13+,14+,15+/m1/s1
InChIKeyBKSDUNMFEMFHOC-JWQLPTQISA-N
MW280.37 g/mol
LogP3.58
Rot. Bonds2

About (1S,4S,4aR,6R)-2-imino-6-methyl-4-propyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

(1S,4S,4aR,6R)-2-imino-6-methyl-4-propyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (PubChem CID 11870187) has the molecular formula C17H20N4 and a molecular weight of 280.37 g/mol. Its IUPAC name is (1S,4S,4aR,6R)-2-imino-6-methyl-4-propyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(1S,4S,4aR,6R)-2-imino-6-methyl-4-propyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
PubChem CID11870187
Molecular FormulaC17H20N4
Molecular Weight280.37 g/mol
Exact Mass280.17
IUPAC Name(1S,4S,4aR,6R)-2-imino-6-methyl-4-propyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C2=CC[C@@H](C)C[C@@H]2[C@H](CCC)C1(C#N)C#N
InChIInChI=1S/C17H20N4/c1-3-4-15-13-7-11(2)5-6-12(13)14(8-18)16(21)17(15,9-19)10-20/h6,11,13-15,21H,3-5,7H2,1-2H3/b21-16+/t11-,13+,14+,15+/m1/s1
InChIKeyBKSDUNMFEMFHOC-JWQLPTQISA-N
XLogP3.58
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,4aR,6R)-2-imino-6-methyl-4-propyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile with MolForge

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Related Compounds

(5S,8R,8aR)-6-imino-2-propan-2-yl-8-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11891710
(4R,4aR,6R)-4-(3-chlorophenyl)-2-imino-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 7205530
(4R,4aS,6S)-2-imino-4-(3-methoxyphenyl)-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 7336333
(4S,4aR,6R)-4-(4-tert-butylphenyl)-6-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11895423
(8S,8aS)-6-imino-2-methyl-8-(2-phenylethyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7099502
(4S,4aR,6R)-6-tert-butyl-4-(3,4-difluorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11895433
(8R,8aR)-6-imino-2-propyl-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7237401
(8R,8aS)-2-ethyl-6-imino-8-(4-propan-2-ylphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236564
2-ethyl-6-imino-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 78424332
(8R,8aR)-8-(4-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7241288
(4S,4aR,6R)-6-tert-butyl-4-(2-hydroxy-3-methoxyphenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 7103541
(1R,4S,4aS)-4-(1-ethyl-5-methylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6949194

Frequently Asked Questions

What is the IUPAC name of (1S,4S,4aR,6R)-2-imino-6-methyl-4-propyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (1S,4S,4aR,6R)-2-imino-6-methyl-4-propyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (CID 11870187) is (1S,4S,4aR,6R)-2-imino-6-methyl-4-propyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (1S,4S,4aR,6R)-2-imino-6-methyl-4-propyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (1S,4S,4aR,6R)-2-imino-6-methyl-4-propyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is [H]/N=C1\[C@@H](C#N)C2=CC[C@@H](C)C[C@@H]2[C@H](CCC)C1(C#N)C#N.
What is the InChIKey of (1S,4S,4aR,6R)-2-imino-6-methyl-4-propyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The InChIKey is BKSDUNMFEMFHOC-JWQLPTQISA-N. The full InChI is InChI=1S/C17H20N4/c1-3-4-15-13-7-11(2)5-6-12(13)14(8-18)16(21)17(15,9-19)10-20/h6,11,13-15,21H,3-5,7H2,1-2H3/b21-16+/t11-,13+,14+,15+/m1/s1.
What are the key properties of (1S,4S,4aR,6R)-2-imino-6-methyl-4-propyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
(1S,4S,4aR,6R)-2-imino-6-methyl-4-propyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile has a molecular weight of 280.37 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,4aR,6R)-2-imino-6-methyl-4-propyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 11870187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).