(1S,9R,10R,12S)-12-(cyclopentylmethyl)-6-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one

C26H35NO2 — CID 90259001

IUPAC(1S,9R,10R,12S)-12-(cyclopentylmethyl)-6-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
SMILESO=C1C[C@]23CCN[C@H](Cc4c(CC5CC5)cc(O)cc42)[C@@H]3C[C@@H]1CC1CCCC1
InChIInChI=1S/C26H35NO2/c28-20-11-18(9-17-5-6-17)21-14-24-23-12-19(10-16-3-1-2-4-16)25(29)15-26(23,7-8-27-24)22(21)13-20/h11,13,16-17,19,23-24,27-28H,1-10,12,14-15H2/t19-,23-,24+,26+/m0/s1
InChIKeyGXPUGCGAODEAMV-WJSZZSSJSA-N
MW393.57 g/mol
LogP4.68
Rot. Bonds4

About (1S,9R,10R,12S)-12-(cyclopentylmethyl)-6-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one

(1S,9R,10R,12S)-12-(cyclopentylmethyl)-6-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one (PubChem CID 90259001) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is (1S,9R,10R,12S)-12-(cyclopentylmethyl)-6-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one.

Molecular Properties

Compound Name(1S,9R,10R,12S)-12-(cyclopentylmethyl)-6-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
PubChem CID90259001
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Name(1S,9R,10R,12S)-12-(cyclopentylmethyl)-6-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
SMILESO=C1C[C@]23CCN[C@H](Cc4c(CC5CC5)cc(O)cc42)[C@@H]3C[C@@H]1CC1CCCC1
InChIInChI=1S/C26H35NO2/c28-20-11-18(9-17-5-6-17)21-14-24-23-12-19(10-16-3-1-2-4-16)25(29)15-26(23,7-8-27-24)22(21)13-20/h11,13,16-17,19,23-24,27-28H,1-10,12,14-15H2/t19-,23-,24+,26+/m0/s1
InChIKeyGXPUGCGAODEAMV-WJSZZSSJSA-N
XLogP4.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,9R,10R,12S)-12-(cyclopentylmethyl)-6-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,12S)-12-(cyclopentylmethyl)-6-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The IUPAC name of (1S,9R,10R,12S)-12-(cyclopentylmethyl)-6-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one (CID 90259001) is (1S,9R,10R,12S)-12-(cyclopentylmethyl)-6-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one.
What is the SMILES notation for (1S,9R,10R,12S)-12-(cyclopentylmethyl)-6-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The canonical SMILES for (1S,9R,10R,12S)-12-(cyclopentylmethyl)-6-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one is O=C1C[C@]23CCN[C@H](Cc4c(CC5CC5)cc(O)cc42)[C@@H]3C[C@@H]1CC1CCCC1.
What is the InChIKey of (1S,9R,10R,12S)-12-(cyclopentylmethyl)-6-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The InChIKey is GXPUGCGAODEAMV-WJSZZSSJSA-N. The full InChI is InChI=1S/C26H35NO2/c28-20-11-18(9-17-5-6-17)21-14-24-23-12-19(10-16-3-1-2-4-16)25(29)15-26(23,7-8-27-24)22(21)13-20/h11,13,16-17,19,23-24,27-28H,1-10,12,14-15H2/t19-,23-,24+,26+/m0/s1.
What are the key properties of (1S,9R,10R,12S)-12-(cyclopentylmethyl)-6-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
(1S,9R,10R,12S)-12-(cyclopentylmethyl)-6-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one has a molecular weight of 393.57 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,12S)-12-(cyclopentylmethyl)-6-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one is sourced from PubChem (CID 90259001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).