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

C22H28N2O3 — CID 86291189

IUPAC(1S,9R,10R)-17-(cyclobutylmethyl)-3-hydroxy-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(CC4CCC4)[C@H](C2)[C@@H]1CCC(=O)C3
InChIInChI=1S/C22H28N2O3/c23-21(27)16-6-4-14-10-18-17-7-5-15(25)11-22(17,19(14)20(16)26)8-9-24(18)12-13-2-1-3-13/h4,6,13,17-18,26H,1-3,5,7-12H2,(H2,23,27)/t17-,18+,22-/m0/s1
InChIKeyWXCUTWYVZVSZGP-SVMVAKDDSA-N
MW368.48 g/mol
LogP2.53
Rot. Bonds3

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

(1S,9R,10R)-17-(cyclobutylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide (PubChem CID 86291189) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (1S,9R,10R)-17-(cyclobutylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name(1S,9R,10R)-17-(cyclobutylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
PubChem CID86291189
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(1S,9R,10R)-17-(cyclobutylmethyl)-3-hydroxy-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(CC4CCC4)[C@H](C2)[C@@H]1CCC(=O)C3
InChIInChI=1S/C22H28N2O3/c23-21(27)16-6-4-14-10-18-17-7-5-15(25)11-22(17,19(14)20(16)26)8-9-24(18)12-13-2-1-3-13/h4,6,13,17-18,26H,1-3,5,7-12H2,(H2,23,27)/t17-,18+,22-/m0/s1
InChIKeyWXCUTWYVZVSZGP-SVMVAKDDSA-N
XLogP2.53
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,9R,10R)-17-(cyclobutylmethyl)-3-hydroxy-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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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-17-(cyclobutylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
The IUPAC name of (1S,9R,10R)-17-(cyclobutylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide (CID 86291189) is (1S,9R,10R)-17-(cyclobutylmethyl)-3-hydroxy-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 (1S,9R,10R)-17-(cyclobutylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
The canonical SMILES for (1S,9R,10R)-17-(cyclobutylmethyl)-3-hydroxy-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(CC4CCC4)[C@H](C2)[C@@H]1CCC(=O)C3.
What is the InChIKey of (1S,9R,10R)-17-(cyclobutylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
The InChIKey is WXCUTWYVZVSZGP-SVMVAKDDSA-N. The full InChI is InChI=1S/C22H28N2O3/c23-21(27)16-6-4-14-10-18-17-7-5-15(25)11-22(17,19(14)20(16)26)8-9-24(18)12-13-2-1-3-13/h4,6,13,17-18,26H,1-3,5,7-12H2,(H2,23,27)/t17-,18+,22-/m0/s1.
What are the key properties of (1S,9R,10R)-17-(cyclobutylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
(1S,9R,10R)-17-(cyclobutylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-17-(cyclobutylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 86291189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).