N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidine-1-carboximidamide

C18H21N5O2 — CID 15680873

IUPACN-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidine-1-carboximidamide
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(\NC#N)N2CCCC2)[C@@H]1O
InChIInChI=1S/C18H21N5O2/c1-18(2)16(24)15(13-9-12(10-19)5-6-14(13)25-18)22-17(21-11-20)23-7-3-4-8-23/h5-6,9,15-16,24H,3-4,7-8H2,1-2H3,(H,21,22)/t15-,16+/m1/s1
InChIKeyCFTRSVFQRSFYFA-CVEARBPZSA-N
MW339.40 g/mol
LogP1.65
Rot. Bonds1

About N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidine-1-carboximidamide

N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidine-1-carboximidamide (PubChem CID 15680873) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidine-1-carboximidamide
PubChem CID15680873
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC NameN-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidine-1-carboximidamide
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(\NC#N)N2CCCC2)[C@@H]1O
InChIInChI=1S/C18H21N5O2/c1-18(2)16(24)15(13-9-12(10-19)5-6-14(13)25-18)22-17(21-11-20)23-7-3-4-8-23/h5-6,9,15-16,24H,3-4,7-8H2,1-2H3,(H,21,22)/t15-,16+/m1/s1
InChIKeyCFTRSVFQRSFYFA-CVEARBPZSA-N
XLogP1.65
TPSA104.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidine-1-carboximidamide (CID 15680873) is N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidine-1-carboximidamide is CC1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(\NC#N)N2CCCC2)[C@@H]1O.
What is the InChIKey of N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidine-1-carboximidamide?
The InChIKey is CFTRSVFQRSFYFA-CVEARBPZSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-18(2)16(24)15(13-9-12(10-19)5-6-14(13)25-18)22-17(21-11-20)23-7-3-4-8-23/h5-6,9,15-16,24H,3-4,7-8H2,1-2H3,(H,21,22)/t15-,16+/m1/s1.
What are the key properties of N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidine-1-carboximidamide?
N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidine-1-carboximidamide has a molecular weight of 339.40 g/mol, XLogP of 1.65, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 15680873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).