(2S,6S,11S,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadecane-5,10,15-trione

C19H25NO3 — CID 166445645

IUPAC(2S,6S,11S,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadecane-5,10,15-trione
SMILESC=CC[C@@]12C(=O)CCC[C@@H]3C(=O)N4C[C@@H](C)C(CC4[C@@]31C)C2=O
InChIInChI=1S/C19H25NO3/c1-4-8-19-15(21)7-5-6-13-17(23)20-10-11(2)12(16(19)22)9-14(20)18(13,19)3/h4,11-14H,1,5-10H2,2-3H3/t11-,12?,13-,14?,18-,19+/m1/s1
InChIKeyPIKGJNCOFXGAHY-VGXMKXKYSA-N
MW315.41 g/mol
LogP2.37
Rot. Bonds2

About (2S,6S,11S,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadecane-5,10,15-trione

(2S,6S,11S,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadecane-5,10,15-trione (PubChem CID 166445645) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (2S,6S,11S,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadecane-5,10,15-trione.

Molecular Properties

Compound Name(2S,6S,11S,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadecane-5,10,15-trione
PubChem CID166445645
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(2S,6S,11S,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadecane-5,10,15-trione
SMILESC=CC[C@@]12C(=O)CCC[C@@H]3C(=O)N4C[C@@H](C)C(CC4[C@@]31C)C2=O
InChIInChI=1S/C19H25NO3/c1-4-8-19-15(21)7-5-6-13-17(23)20-10-11(2)12(16(19)22)9-14(20)18(13,19)3/h4,11-14H,1,5-10H2,2-3H3/t11-,12?,13-,14?,18-,19+/m1/s1
InChIKeyPIKGJNCOFXGAHY-VGXMKXKYSA-N
XLogP2.37
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,6S,11S,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadecane-5,10,15-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6S,11S,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadecane-5,10,15-trione?
The IUPAC name of (2S,6S,11S,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadecane-5,10,15-trione (CID 166445645) is (2S,6S,11S,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadecane-5,10,15-trione.
What is the SMILES notation for (2S,6S,11S,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadecane-5,10,15-trione?
The canonical SMILES for (2S,6S,11S,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadecane-5,10,15-trione is C=CC[C@@]12C(=O)CCC[C@@H]3C(=O)N4C[C@@H](C)C(CC4[C@@]31C)C2=O.
What is the InChIKey of (2S,6S,11S,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadecane-5,10,15-trione?
The InChIKey is PIKGJNCOFXGAHY-VGXMKXKYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-4-8-19-15(21)7-5-6-13-17(23)20-10-11(2)12(16(19)22)9-14(20)18(13,19)3/h4,11-14H,1,5-10H2,2-3H3/t11-,12?,13-,14?,18-,19+/m1/s1.
What are the key properties of (2S,6S,11S,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadecane-5,10,15-trione?
(2S,6S,11S,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadecane-5,10,15-trione has a molecular weight of 315.41 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,11S,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadecane-5,10,15-trione is sourced from PubChem (CID 166445645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).