6-(2,3-dihydroxypropanoylamino)-N,1-dimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxamide

C20H28N2O4 — CID 175611568

IUPAC6-(2,3-dihydroxypropanoylamino)-N,1-dimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxamide
SMILESCNC(=O)C1(C)CCCC2c3cc(NC(=O)C(O)CO)ccc3CCC21
InChIInChI=1S/C20H28N2O4/c1-20(19(26)21-2)9-3-4-14-15-10-13(22-18(25)17(24)11-23)7-5-12(15)6-8-16(14)20/h5,7,10,14,16-17,23-24H,3-4,6,8-9,11H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyDNPMTKFQMDOXIF-UHFFFAOYSA-N
MW360.45 g/mol
LogP1.56
Rot. Bonds4

About 6-(2,3-dihydroxypropanoylamino)-N,1-dimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxamide

6-(2,3-dihydroxypropanoylamino)-N,1-dimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxamide (PubChem CID 175611568) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 6-(2,3-dihydroxypropanoylamino)-N,1-dimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxamide.

Molecular Properties

Compound Name6-(2,3-dihydroxypropanoylamino)-N,1-dimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxamide
PubChem CID175611568
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name6-(2,3-dihydroxypropanoylamino)-N,1-dimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxamide
SMILESCNC(=O)C1(C)CCCC2c3cc(NC(=O)C(O)CO)ccc3CCC21
InChIInChI=1S/C20H28N2O4/c1-20(19(26)21-2)9-3-4-14-15-10-13(22-18(25)17(24)11-23)7-5-12(15)6-8-16(14)20/h5,7,10,14,16-17,23-24H,3-4,6,8-9,11H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyDNPMTKFQMDOXIF-UHFFFAOYSA-N
XLogP1.56
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydroxypropanoylamino)-N,1-dimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxamide?
The IUPAC name of 6-(2,3-dihydroxypropanoylamino)-N,1-dimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxamide (CID 175611568) is 6-(2,3-dihydroxypropanoylamino)-N,1-dimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxamide.
What is the SMILES notation for 6-(2,3-dihydroxypropanoylamino)-N,1-dimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxamide?
The canonical SMILES for 6-(2,3-dihydroxypropanoylamino)-N,1-dimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxamide is CNC(=O)C1(C)CCCC2c3cc(NC(=O)C(O)CO)ccc3CCC21.
What is the InChIKey of 6-(2,3-dihydroxypropanoylamino)-N,1-dimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxamide?
The InChIKey is DNPMTKFQMDOXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-20(19(26)21-2)9-3-4-14-15-10-13(22-18(25)17(24)11-23)7-5-12(15)6-8-16(14)20/h5,7,10,14,16-17,23-24H,3-4,6,8-9,11H2,1-2H3,(H,21,26)(H,22,25).
What are the key properties of 6-(2,3-dihydroxypropanoylamino)-N,1-dimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxamide?
6-(2,3-dihydroxypropanoylamino)-N,1-dimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxamide has a molecular weight of 360.45 g/mol, XLogP of 1.56, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydroxypropanoylamino)-N,1-dimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxamide is sourced from PubChem (CID 175611568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).