(1R,9R,10S)-17-(cyclopropylmethyl)-3,8,10-trihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide

C21H26N2O5 — CID 171379049

IUPAC(1R,9R,10S)-17-(cyclopropylmethyl)-3,8,10-trihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
SMILESNC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2O)[C@]1(O)CCC(=O)C3
InChIInChI=1S/C21H26N2O5/c22-19(27)14-4-3-13-15(16(14)25)20-7-8-23(10-11-1-2-11)18(17(13)26)21(20,28)6-5-12(24)9-20/h3-4,11,17-18,25-26,28H,1-2,5-10H2,(H2,22,27)/t17?,18-,20-,21-/m1/s1
InChIKeyVRJYRXSLOKTQBL-YWQIWOKJSA-N
MW386.45 g/mol
LogP0.74
Rot. Bonds3

About (1R,9R,10S)-17-(cyclopropylmethyl)-3,8,10-trihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide

(1R,9R,10S)-17-(cyclopropylmethyl)-3,8,10-trihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide (PubChem CID 171379049) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is (1R,9R,10S)-17-(cyclopropylmethyl)-3,8,10-trihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name(1R,9R,10S)-17-(cyclopropylmethyl)-3,8,10-trihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
PubChem CID171379049
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name(1R,9R,10S)-17-(cyclopropylmethyl)-3,8,10-trihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
SMILESNC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2O)[C@]1(O)CCC(=O)C3
InChIInChI=1S/C21H26N2O5/c22-19(27)14-4-3-13-15(16(14)25)20-7-8-23(10-11-1-2-11)18(17(13)26)21(20,28)6-5-12(24)9-20/h3-4,11,17-18,25-26,28H,1-2,5-10H2,(H2,22,27)/t17?,18-,20-,21-/m1/s1
InChIKeyVRJYRXSLOKTQBL-YWQIWOKJSA-N
XLogP0.74
TPSA124.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1R,9R,10S)-17-(cyclopropylmethyl)-3,8,10-trihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide with MolForge

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Related Compounds

(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 56846972
(9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carbothioamide
CID 137308081
(1R,9R,10S)-13-amino-17-(cyclopropylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 177026856
bis((4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide);(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-3,10-dihydroxy-17-(3-methylbut-2-enyl)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-3,10-dihydroxy-13-oxo-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 159798200
(9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 130291602
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 13145948
(1R,9R,10S)-3,10-dihydroxy-13-oxo-17-[(2S)-pentan-2-yl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 129151392
(9R,10S)-17-(2-cyclobutylpropan-2-yl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 139326269
(1R,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;yttrium
CID 159835418
(1R,9R,10S)-17-(cyclobutylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 57088644
(1R,9R,10S)-3,10-dihydroxy-17,17-dimethyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;yttrium
CID 159492358
(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;iodomethane;diiodide
CID 162167094

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S)-17-(cyclopropylmethyl)-3,8,10-trihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
The IUPAC name of (1R,9R,10S)-17-(cyclopropylmethyl)-3,8,10-trihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide (CID 171379049) is (1R,9R,10S)-17-(cyclopropylmethyl)-3,8,10-trihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide.
What is the SMILES notation for (1R,9R,10S)-17-(cyclopropylmethyl)-3,8,10-trihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
The canonical SMILES for (1R,9R,10S)-17-(cyclopropylmethyl)-3,8,10-trihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide is NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2O)[C@]1(O)CCC(=O)C3.
What is the InChIKey of (1R,9R,10S)-17-(cyclopropylmethyl)-3,8,10-trihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
The InChIKey is VRJYRXSLOKTQBL-YWQIWOKJSA-N. The full InChI is InChI=1S/C21H26N2O5/c22-19(27)14-4-3-13-15(16(14)25)20-7-8-23(10-11-1-2-11)18(17(13)26)21(20,28)6-5-12(24)9-20/h3-4,11,17-18,25-26,28H,1-2,5-10H2,(H2,22,27)/t17?,18-,20-,21-/m1/s1.
What are the key properties of (1R,9R,10S)-17-(cyclopropylmethyl)-3,8,10-trihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
(1R,9R,10S)-17-(cyclopropylmethyl)-3,8,10-trihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide has a molecular weight of 386.45 g/mol, XLogP of 0.74, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S)-17-(cyclopropylmethyl)-3,8,10-trihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 171379049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).