(2S)-N-[2-[(1S,9R,13R)-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide

C22H31N3O3 — CID 118972899

IUPAC(2S)-N-[2-[(1S,9R,13R)-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc2c(c1)[C@@]1(CCNC(=O)[C@@H]3CCC(=O)N3)CCN(C)[C@H](C2)[C@@H]1C
InChIInChI=1S/C22H31N3O3/c1-14-19-12-15-4-5-16(28-3)13-17(15)22(14,9-11-25(19)2)8-10-23-21(27)18-6-7-20(26)24-18/h4-5,13-14,18-19H,6-12H2,1-3H3,(H,23,27)(H,24,26)/t14-,18-,19+,22-/m0/s1
InChIKeyYXEWLHOAFOJYIA-YMMPFGLASA-N
MW385.51 g/mol
LogP1.61
Rot. Bonds5

About (2S)-N-[2-[(1S,9R,13R)-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[2-[(1S,9R,13R)-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 118972899) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is (2S)-N-[2-[(1S,9R,13R)-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[(1S,9R,13R)-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID118972899
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name(2S)-N-[2-[(1S,9R,13R)-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc2c(c1)[C@@]1(CCNC(=O)[C@@H]3CCC(=O)N3)CCN(C)[C@H](C2)[C@@H]1C
InChIInChI=1S/C22H31N3O3/c1-14-19-12-15-4-5-16(28-3)13-17(15)22(14,9-11-25(19)2)8-10-23-21(27)18-6-7-20(26)24-18/h4-5,13-14,18-19H,6-12H2,1-3H3,(H,23,27)(H,24,26)/t14-,18-,19+,22-/m0/s1
InChIKeyYXEWLHOAFOJYIA-YMMPFGLASA-N
XLogP1.61
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[2-[(1S,9R,13R)-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(1S,9R,13R)-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-[(1S,9R,13R)-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide (CID 118972899) is (2S)-N-[2-[(1S,9R,13R)-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[(1S,9R,13R)-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[(1S,9R,13R)-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide is COc1ccc2c(c1)[C@@]1(CCNC(=O)[C@@H]3CCC(=O)N3)CCN(C)[C@H](C2)[C@@H]1C.
What is the InChIKey of (2S)-N-[2-[(1S,9R,13R)-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is YXEWLHOAFOJYIA-YMMPFGLASA-N. The full InChI is InChI=1S/C22H31N3O3/c1-14-19-12-15-4-5-16(28-3)13-17(15)22(14,9-11-25(19)2)8-10-23-21(27)18-6-7-20(26)24-18/h4-5,13-14,18-19H,6-12H2,1-3H3,(H,23,27)(H,24,26)/t14-,18-,19+,22-/m0/s1.
What are the key properties of (2S)-N-[2-[(1S,9R,13R)-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[2-[(1S,9R,13R)-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(1S,9R,13R)-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 118972899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).