(4S,7E)-2-amino-7-benzylidene-4-phenyl-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile

C22H18N2O — CID 693825

IUPAC(4S,7E)-2-amino-7-benzylidene-4-phenyl-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(CC/C2=C\c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C22H18N2O/c23-14-19-20(16-9-5-2-6-10-16)18-12-11-17(21(18)25-22(19)24)13-15-7-3-1-4-8-15/h1-10,13,20H,11-12,24H2/b17-13+/t20-/m0/s1
InChIKeyLLJLHSCOZOCNPV-NXNYUAIASA-N
MW326.40 g/mol
LogP4.63
Rot. Bonds2

About (4S,7E)-2-amino-7-benzylidene-4-phenyl-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile

(4S,7E)-2-amino-7-benzylidene-4-phenyl-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile (PubChem CID 693825) has the molecular formula C22H18N2O and a molecular weight of 326.40 g/mol. Its IUPAC name is (4S,7E)-2-amino-7-benzylidene-4-phenyl-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile.

Molecular Properties

Compound Name(4S,7E)-2-amino-7-benzylidene-4-phenyl-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
PubChem CID693825
Molecular FormulaC22H18N2O
Molecular Weight326.40 g/mol
Exact Mass326.14
IUPAC Name(4S,7E)-2-amino-7-benzylidene-4-phenyl-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(CC/C2=C\c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C22H18N2O/c23-14-19-20(16-9-5-2-6-10-16)18-12-11-17(21(18)25-22(19)24)13-15-7-3-1-4-8-15/h1-10,13,20H,11-12,24H2/b17-13+/t20-/m0/s1
InChIKeyLLJLHSCOZOCNPV-NXNYUAIASA-N
XLogP4.63
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_A(13)', 'substructure': 'N/A'}

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Related Compounds

(4R,8E)-2-amino-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1041850
(8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 6526092
(4R,8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1215598
(4S,8Z)-2-amino-4-(3-methoxyphenyl)-8-[(3-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1035655
(8E)-2-amino-4-thiophen-3-yl-8-(thiophen-3-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 5285234
(8E)-2-amino-6-ethyl-4-(3-methylphenyl)-8-[(3-methylphenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 6300018
(8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 5285863
2-amino-6-benzyl-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3816164
(8E)-2-amino-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-6-methyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 5470908
(4R)-2-amino-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-6-methyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 1266308
2-amino-4,5,6-triphenyl-4H-pyran-3-carbonitrile
CID 12957265
(4R,8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1035795

Frequently Asked Questions

What is the IUPAC name of (4S,7E)-2-amino-7-benzylidene-4-phenyl-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile?
The IUPAC name of (4S,7E)-2-amino-7-benzylidene-4-phenyl-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile (CID 693825) is (4S,7E)-2-amino-7-benzylidene-4-phenyl-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile.
What is the SMILES notation for (4S,7E)-2-amino-7-benzylidene-4-phenyl-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile?
The canonical SMILES for (4S,7E)-2-amino-7-benzylidene-4-phenyl-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile is N#CC1=C(N)OC2=C(CC/C2=C\c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (4S,7E)-2-amino-7-benzylidene-4-phenyl-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile?
The InChIKey is LLJLHSCOZOCNPV-NXNYUAIASA-N. The full InChI is InChI=1S/C22H18N2O/c23-14-19-20(16-9-5-2-6-10-16)18-12-11-17(21(18)25-22(19)24)13-15-7-3-1-4-8-15/h1-10,13,20H,11-12,24H2/b17-13+/t20-/m0/s1.
What are the key properties of (4S,7E)-2-amino-7-benzylidene-4-phenyl-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile?
(4S,7E)-2-amino-7-benzylidene-4-phenyl-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile has a molecular weight of 326.40 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7E)-2-amino-7-benzylidene-4-phenyl-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile is sourced from PubChem (CID 693825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).