(1R,9R,11R,12S,14R)-15-(cyclopropylmethyl)-4,12-dihydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-one

C22H27NO3 — CID 71530289

IUPAC(1R,9R,11R,12S,14R)-15-(cyclopropylmethyl)-4,12-dihydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-one
SMILESO=C1C[C@@]23CCN(CC4CC4)[C@@H]4C[C@H](O)[C@H]1C[C@]42Cc1ccc(O)cc13
InChIInChI=1S/C22H27NO3/c24-15-4-3-14-9-22-10-16-18(25)8-20(22)23(12-13-1-2-13)6-5-21(22,11-19(16)26)17(14)7-15/h3-4,7,13,16,18,20,24-25H,1-2,5-6,8-12H2/t16-,18+,20-,21-,22-/m1/s1
InChIKeyLOXFETCCXNYJIL-IXXBJLTKSA-N
MW353.46 g/mol
LogP2.40
Rot. Bonds2

About (1R,9R,11R,12S,14R)-15-(cyclopropylmethyl)-4,12-dihydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-one

(1R,9R,11R,12S,14R)-15-(cyclopropylmethyl)-4,12-dihydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-one (PubChem CID 71530289) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (1R,9R,11R,12S,14R)-15-(cyclopropylmethyl)-4,12-dihydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-one.

Molecular Properties

Compound Name(1R,9R,11R,12S,14R)-15-(cyclopropylmethyl)-4,12-dihydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-one
PubChem CID71530289
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(1R,9R,11R,12S,14R)-15-(cyclopropylmethyl)-4,12-dihydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-one
SMILESO=C1C[C@@]23CCN(CC4CC4)[C@@H]4C[C@H](O)[C@H]1C[C@]42Cc1ccc(O)cc13
InChIInChI=1S/C22H27NO3/c24-15-4-3-14-9-22-10-16-18(25)8-20(22)23(12-13-1-2-13)6-5-21(22,11-19(16)26)17(14)7-15/h3-4,7,13,16,18,20,24-25H,1-2,5-6,8-12H2/t16-,18+,20-,21-,22-/m1/s1
InChIKeyLOXFETCCXNYJIL-IXXBJLTKSA-N
XLogP2.40
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,9R,11R,12S,14R)-15-(cyclopropylmethyl)-4,12-dihydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-one with MolForge

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Related Compounds

12-benzyl-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 123842300
2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetic acid
CID 77106554
(1R,9R,10S,12S)-12-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 77104974
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]ethanesulfonamide
CID 77107953
N-[(1R,9R,11R,14S,19S)-15-(cyclopropylmethyl)-4-hydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-yl]-N-methyl-2-phenylacetamide;hydrochloride
CID 122188875
(1R,9R,10S)-17-(cyclobutylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 11681630
(2S)-N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylbutanamide
CID 77107755
(1S,9R,10S)-16-(cyclopropylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 129159382
(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,11R)-17-(cyclopropylmethyl)-4-hydroxy-10-methoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 70569626
(1S,9R,10S)-18-(cyclopropylmethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423400
16-(cyclopropylmethyl)-12-propan-2-yl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 123514689

Frequently Asked Questions

What is the IUPAC name of (1R,9R,11R,12S,14R)-15-(cyclopropylmethyl)-4,12-dihydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-one?
The IUPAC name of (1R,9R,11R,12S,14R)-15-(cyclopropylmethyl)-4,12-dihydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-one (CID 71530289) is (1R,9R,11R,12S,14R)-15-(cyclopropylmethyl)-4,12-dihydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-one.
What is the SMILES notation for (1R,9R,11R,12S,14R)-15-(cyclopropylmethyl)-4,12-dihydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-one?
The canonical SMILES for (1R,9R,11R,12S,14R)-15-(cyclopropylmethyl)-4,12-dihydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-one is O=C1C[C@@]23CCN(CC4CC4)[C@@H]4C[C@H](O)[C@H]1C[C@]42Cc1ccc(O)cc13.
What is the InChIKey of (1R,9R,11R,12S,14R)-15-(cyclopropylmethyl)-4,12-dihydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-one?
The InChIKey is LOXFETCCXNYJIL-IXXBJLTKSA-N. The full InChI is InChI=1S/C22H27NO3/c24-15-4-3-14-9-22-10-16-18(25)8-20(22)23(12-13-1-2-13)6-5-21(22,11-19(16)26)17(14)7-15/h3-4,7,13,16,18,20,24-25H,1-2,5-6,8-12H2/t16-,18+,20-,21-,22-/m1/s1.
What are the key properties of (1R,9R,11R,12S,14R)-15-(cyclopropylmethyl)-4,12-dihydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-one?
(1R,9R,11R,12S,14R)-15-(cyclopropylmethyl)-4,12-dihydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-one has a molecular weight of 353.46 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,11R,12S,14R)-15-(cyclopropylmethyl)-4,12-dihydroxy-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-trien-19-one is sourced from PubChem (CID 71530289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).