[1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4,5-dihydroimidazol-2-yl]cyanamide

C16H17N5O2 — CID 15680857

IUPAC[1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4,5-dihydroimidazol-2-yl]cyanamide
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](N2CCN=C2NC#N)[C@H]1O
InChIInChI=1S/C16H17N5O2/c1-16(2)14(22)13(21-6-5-19-15(21)20-9-18)11-7-10(8-17)3-4-12(11)23-16/h3-4,7,13-14,22H,5-6H2,1-2H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyPNLXRCPBFABVLY-UONOGXRCSA-N
MW311.35 g/mol
LogP0.87
Rot. Bonds1

About [1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4,5-dihydroimidazol-2-yl]cyanamide

[1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4,5-dihydroimidazol-2-yl]cyanamide (PubChem CID 15680857) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is [1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4,5-dihydroimidazol-2-yl]cyanamide.

Molecular Properties

Compound Name[1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4,5-dihydroimidazol-2-yl]cyanamide
PubChem CID15680857
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name[1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4,5-dihydroimidazol-2-yl]cyanamide
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](N2CCN=C2NC#N)[C@H]1O
InChIInChI=1S/C16H17N5O2/c1-16(2)14(22)13(21-6-5-19-15(21)20-9-18)11-7-10(8-17)3-4-12(11)23-16/h3-4,7,13-14,22H,5-6H2,1-2H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyPNLXRCPBFABVLY-UONOGXRCSA-N
XLogP0.87
TPSA104.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4,5-dihydroimidazol-2-yl]cyanamide?
The IUPAC name of [1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4,5-dihydroimidazol-2-yl]cyanamide (CID 15680857) is [1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4,5-dihydroimidazol-2-yl]cyanamide.
What is the SMILES notation for [1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4,5-dihydroimidazol-2-yl]cyanamide?
The canonical SMILES for [1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4,5-dihydroimidazol-2-yl]cyanamide is CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCN=C2NC#N)[C@H]1O.
What is the InChIKey of [1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4,5-dihydroimidazol-2-yl]cyanamide?
The InChIKey is PNLXRCPBFABVLY-UONOGXRCSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-16(2)14(22)13(21-6-5-19-15(21)20-9-18)11-7-10(8-17)3-4-12(11)23-16/h3-4,7,13-14,22H,5-6H2,1-2H3,(H,19,20)/t13-,14+/m0/s1.
What are the key properties of [1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4,5-dihydroimidazol-2-yl]cyanamide?
[1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4,5-dihydroimidazol-2-yl]cyanamide has a molecular weight of 311.35 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4,5-dihydroimidazol-2-yl]cyanamide is sourced from PubChem (CID 15680857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).