(2S,9S)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione

C17H25NO3 — CID 135024663

IUPAC(2S,9S)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione
SMILESCN1CCC[C@]23C(=O)CC4CC2CC(=O)C3(C4)[C@@H](O)CC1
InChIInChI=1S/C17H25NO3/c1-18-5-2-4-16-12-7-11(8-14(16)20)10-17(16,15(21)9-12)13(19)3-6-18/h11-13,19H,2-10H2,1H3/t11?,12?,13-,16+,17?/m0/s1
InChIKeyPHXIDWHIVDWGMJ-NIVGCKEPSA-N
MW291.39 g/mol
LogP1.41
Rot. Bonds

About (2S,9S)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione

(2S,9S)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione (PubChem CID 135024663) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (2S,9S)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione.

Molecular Properties

Compound Name(2S,9S)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione
PubChem CID135024663
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(2S,9S)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione
SMILESCN1CCC[C@]23C(=O)CC4CC2CC(=O)C3(C4)[C@@H](O)CC1
InChIInChI=1S/C17H25NO3/c1-18-5-2-4-16-12-7-11(8-14(16)20)10-17(16,15(21)9-12)13(19)3-6-18/h11-13,19H,2-10H2,1H3/t11?,12?,13-,16+,17?/m0/s1
InChIKeyPHXIDWHIVDWGMJ-NIVGCKEPSA-N
XLogP1.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,9S)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione?
The IUPAC name of (2S,9S)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione (CID 135024663) is (2S,9S)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione.
What is the SMILES notation for (2S,9S)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione?
The canonical SMILES for (2S,9S)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione is CN1CCC[C@]23C(=O)CC4CC2CC(=O)C3(C4)[C@@H](O)CC1.
What is the InChIKey of (2S,9S)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione?
The InChIKey is PHXIDWHIVDWGMJ-NIVGCKEPSA-N. The full InChI is InChI=1S/C17H25NO3/c1-18-5-2-4-16-12-7-11(8-14(16)20)10-17(16,15(21)9-12)13(19)3-6-18/h11-13,19H,2-10H2,1H3/t11?,12?,13-,16+,17?/m0/s1.
What are the key properties of (2S,9S)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione?
(2S,9S)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione has a molecular weight of 291.39 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione is sourced from PubChem (CID 135024663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).