(1S,4S,5S,6S,9S)-5-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecane-2,8-dione

C17H25NO3 — CID 101206186

IUPAC(1S,4S,5S,6S,9S)-5-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecane-2,8-dione
SMILESC[C@H]1CC(=O)[C@]23CCCN4CCC[C@]2(C4)C(=O)C[C@@H]3[C@H]1O
InChIInChI=1S/C17H25NO3/c1-11-8-14(20)17-5-3-7-18-6-2-4-16(17,10-18)13(19)9-12(17)15(11)21/h11-12,15,21H,2-10H2,1H3/t11-,12+,15-,16-,17+/m0/s1
InChIKeyNVQFCMWUJORFPO-BRJGLHKUSA-N
MW291.39 g/mol
LogP1.41
Rot. Bonds

About (1S,4S,5S,6S,9S)-5-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecane-2,8-dione

(1S,4S,5S,6S,9S)-5-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecane-2,8-dione (PubChem CID 101206186) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (1S,4S,5S,6S,9S)-5-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecane-2,8-dione.

Molecular Properties

Compound Name(1S,4S,5S,6S,9S)-5-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecane-2,8-dione
PubChem CID101206186
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(1S,4S,5S,6S,9S)-5-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecane-2,8-dione
SMILESC[C@H]1CC(=O)[C@]23CCCN4CCC[C@]2(C4)C(=O)C[C@@H]3[C@H]1O
InChIInChI=1S/C17H25NO3/c1-11-8-14(20)17-5-3-7-18-6-2-4-16(17,10-18)13(19)9-12(17)15(11)21/h11-12,15,21H,2-10H2,1H3/t11-,12+,15-,16-,17+/m0/s1
InChIKeyNVQFCMWUJORFPO-BRJGLHKUSA-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

Analyze (1S,4S,5S,6S,9S)-5-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecane-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,6S,9S)-5-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecane-2,8-dione?
The IUPAC name of (1S,4S,5S,6S,9S)-5-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecane-2,8-dione (CID 101206186) is (1S,4S,5S,6S,9S)-5-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecane-2,8-dione.
What is the SMILES notation for (1S,4S,5S,6S,9S)-5-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecane-2,8-dione?
The canonical SMILES for (1S,4S,5S,6S,9S)-5-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecane-2,8-dione is C[C@H]1CC(=O)[C@]23CCCN4CCC[C@]2(C4)C(=O)C[C@@H]3[C@H]1O.
What is the InChIKey of (1S,4S,5S,6S,9S)-5-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecane-2,8-dione?
The InChIKey is NVQFCMWUJORFPO-BRJGLHKUSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11-8-14(20)17-5-3-7-18-6-2-4-16(17,10-18)13(19)9-12(17)15(11)21/h11-12,15,21H,2-10H2,1H3/t11-,12+,15-,16-,17+/m0/s1.
What are the key properties of (1S,4S,5S,6S,9S)-5-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecane-2,8-dione?
(1S,4S,5S,6S,9S)-5-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecane-2,8-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 (1S,4S,5S,6S,9S)-5-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecane-2,8-dione is sourced from PubChem (CID 101206186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).