methyl (1S,4R,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate

C20H32N2O5 — CID 59084489

IUPACmethyl (1S,4R,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
SMILESCOC(=O)[C@@]12CC1CCCCCCC[C@H](C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N2
InChIInChI=1S/C20H32N2O5/c1-13-8-6-4-3-5-7-9-14-11-20(14,19(26)27-2)21-17(24)16-10-15(23)12-22(16)18(13)25/h13-16,23H,3-12H2,1-2H3,(H,21,24)/t13-,14?,15-,16-,20+/m0/s1
InChIKeyZBDKWCRXDOFTFK-LNSSONMFSA-N
MW380.49 g/mol
LogP1.38
Rot. Bonds1

About methyl (1S,4R,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate

methyl (1S,4R,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate (PubChem CID 59084489) has the molecular formula C20H32N2O5 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl (1S,4R,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
PubChem CID59084489
Molecular FormulaC20H32N2O5
Molecular Weight380.49 g/mol
Exact Mass380.23
IUPAC Namemethyl (1S,4R,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
SMILESCOC(=O)[C@@]12CC1CCCCCCC[C@H](C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N2
InChIInChI=1S/C20H32N2O5/c1-13-8-6-4-3-5-7-9-14-11-20(14,19(26)27-2)21-17(24)16-10-15(23)12-22(16)18(13)25/h13-16,23H,3-12H2,1-2H3,(H,21,24)/t13-,14?,15-,16-,20+/m0/s1
InChIKeyZBDKWCRXDOFTFK-LNSSONMFSA-N
XLogP1.38
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate?
The IUPAC name of methyl (1S,4R,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate (CID 59084489) is methyl (1S,4R,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate.
What is the SMILES notation for methyl (1S,4R,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate?
The canonical SMILES for methyl (1S,4R,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate is COC(=O)[C@@]12CC1CCCCCCC[C@H](C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N2.
What is the InChIKey of methyl (1S,4R,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate?
The InChIKey is ZBDKWCRXDOFTFK-LNSSONMFSA-N. The full InChI is InChI=1S/C20H32N2O5/c1-13-8-6-4-3-5-7-9-14-11-20(14,19(26)27-2)21-17(24)16-10-15(23)12-22(16)18(13)25/h13-16,23H,3-12H2,1-2H3,(H,21,24)/t13-,14?,15-,16-,20+/m0/s1.
What are the key properties of methyl (1S,4R,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate?
methyl (1S,4R,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate is sourced from PubChem (CID 59084489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).