(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N,12-diethyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C22H31N3O3 — CID 71295838

IUPAC(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N,12-diethyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1N2CC
InChIInChI=1S/C22H31N3O3/c1-3-23-21(27)19-16(13-26)18-12-25-17(20(19)24(18)4-2)11-10-15(22(25)28)14-8-6-5-7-9-14/h8,10-11,16,18-20,26H,3-7,9,12-13H2,1-2H3,(H,23,27)/t16-,18-,19+,20+/m0/s1
InChIKeyYHJLTUAYXIDZER-IJXRJRJASA-N
MW385.51 g/mol
LogP1.93
Rot. Bonds5

About (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N,12-diethyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N,12-diethyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 71295838) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N,12-diethyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N,12-diethyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID71295838
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N,12-diethyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1N2CC
InChIInChI=1S/C22H31N3O3/c1-3-23-21(27)19-16(13-26)18-12-25-17(20(19)24(18)4-2)11-10-15(22(25)28)14-8-6-5-7-9-14/h8,10-11,16,18-20,26H,3-7,9,12-13H2,1-2H3,(H,23,27)/t16-,18-,19+,20+/m0/s1
InChIKeyYHJLTUAYXIDZER-IJXRJRJASA-N
XLogP1.93
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N,12-diethyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N,12-diethyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N,12-diethyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 71295838) is (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N,12-diethyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N,12-diethyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N,12-diethyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1N2CC.
What is the InChIKey of (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N,12-diethyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is YHJLTUAYXIDZER-IJXRJRJASA-N. The full InChI is InChI=1S/C22H31N3O3/c1-3-23-21(27)19-16(13-26)18-12-25-17(20(19)24(18)4-2)11-10-15(22(25)28)14-8-6-5-7-9-14/h8,10-11,16,18-20,26H,3-7,9,12-13H2,1-2H3,(H,23,27)/t16-,18-,19+,20+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N,12-diethyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N,12-diethyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N,12-diethyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 71295838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).