(1S,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,18-dione

C19H25NO2 — CID 134961784

IUPAC(1S,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,18-dione
SMILESC[C@@H]1CN2C[C@H]3CCC4=C(C(=O)CC4)[C@H]4C(=O)C1CC2[C@@]34C
InChIInChI=1S/C19H25NO2/c1-10-8-20-9-12-5-3-11-4-6-14(21)16(11)17-18(22)13(10)7-15(20)19(12,17)2/h10,12-13,15,17H,3-9H2,1-2H3/t10-,12-,13?,15?,17+,19-/m1/s1
InChIKeyLTKCYHWHZGDDBZ-VDZBUDHUSA-N
MW299.41 g/mol
LogP2.60
Rot. Bonds

About (1S,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,18-dione

(1S,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,18-dione (PubChem CID 134961784) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (1S,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,18-dione.

Molecular Properties

Compound Name(1S,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,18-dione
PubChem CID134961784
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(1S,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,18-dione
SMILESC[C@@H]1CN2C[C@H]3CCC4=C(C(=O)CC4)[C@H]4C(=O)C1CC2[C@@]34C
InChIInChI=1S/C19H25NO2/c1-10-8-20-9-12-5-3-11-4-6-14(21)16(11)17-18(22)13(10)7-15(20)19(12,17)2/h10,12-13,15,17H,3-9H2,1-2H3/t10-,12-,13?,15?,17+,19-/m1/s1
InChIKeyLTKCYHWHZGDDBZ-VDZBUDHUSA-N
XLogP2.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,18-dione?
The IUPAC name of (1S,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,18-dione (CID 134961784) is (1S,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,18-dione.
What is the SMILES notation for (1S,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,18-dione?
The canonical SMILES for (1S,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,18-dione is C[C@@H]1CN2C[C@H]3CCC4=C(C(=O)CC4)[C@H]4C(=O)C1CC2[C@@]34C.
What is the InChIKey of (1S,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,18-dione?
The InChIKey is LTKCYHWHZGDDBZ-VDZBUDHUSA-N. The full InChI is InChI=1S/C19H25NO2/c1-10-8-20-9-12-5-3-11-4-6-14(21)16(11)17-18(22)13(10)7-15(20)19(12,17)2/h10,12-13,15,17H,3-9H2,1-2H3/t10-,12-,13?,15?,17+,19-/m1/s1.
What are the key properties of (1S,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,18-dione?
(1S,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,18-dione has a molecular weight of 299.41 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,18-dione is sourced from PubChem (CID 134961784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).