(1S,2S,3S,6S,10S,13S,15S,18S)-13-(hydroxymethyl)-3,18-dimethoxy-10-methyl-9,12-diazatricyclo[13.3.1.12,6]icosane-8,11-dione

C22H38N2O5 — CID 141313847

IUPAC(1S,2S,3S,6S,10S,13S,15S,18S)-13-(hydroxymethyl)-3,18-dimethoxy-10-methyl-9,12-diazatricyclo[13.3.1.12,6]icosane-8,11-dione
SMILESCO[C@H]1CC[C@@H]2CC(=O)N[C@@H](C)C(=O)N[C@H](CO)C[C@H]3CC[C@H](OC)[C@@H](C3)[C@@H]1C2
InChIInChI=1S/C22H38N2O5/c1-13-22(27)24-16(12-25)8-14-4-6-19(28-2)17(9-14)18-10-15(11-21(26)23-13)5-7-20(18)29-3/h13-20,25H,4-12H2,1-3H3,(H,23,26)(H,24,27)/t13-,14+,15-,16-,17-,18-,19-,20-/m0/s1
InChIKeyUJHPPMHSXXRWMQ-RGJFDMQWSA-N
MW410.56 g/mol
LogP1.62
Rot. Bonds3

About (1S,2S,3S,6S,10S,13S,15S,18S)-13-(hydroxymethyl)-3,18-dimethoxy-10-methyl-9,12-diazatricyclo[13.3.1.12,6]icosane-8,11-dione

(1S,2S,3S,6S,10S,13S,15S,18S)-13-(hydroxymethyl)-3,18-dimethoxy-10-methyl-9,12-diazatricyclo[13.3.1.12,6]icosane-8,11-dione (PubChem CID 141313847) has the molecular formula C22H38N2O5 and a molecular weight of 410.56 g/mol. Its IUPAC name is (1S,2S,3S,6S,10S,13S,15S,18S)-13-(hydroxymethyl)-3,18-dimethoxy-10-methyl-9,12-diazatricyclo[13.3.1.12,6]icosane-8,11-dione.

Molecular Properties

Compound Name(1S,2S,3S,6S,10S,13S,15S,18S)-13-(hydroxymethyl)-3,18-dimethoxy-10-methyl-9,12-diazatricyclo[13.3.1.12,6]icosane-8,11-dione
PubChem CID141313847
Molecular FormulaC22H38N2O5
Molecular Weight410.56 g/mol
Exact Mass410.28
IUPAC Name(1S,2S,3S,6S,10S,13S,15S,18S)-13-(hydroxymethyl)-3,18-dimethoxy-10-methyl-9,12-diazatricyclo[13.3.1.12,6]icosane-8,11-dione
SMILESCO[C@H]1CC[C@@H]2CC(=O)N[C@@H](C)C(=O)N[C@H](CO)C[C@H]3CC[C@H](OC)[C@@H](C3)[C@@H]1C2
InChIInChI=1S/C22H38N2O5/c1-13-22(27)24-16(12-25)8-14-4-6-19(28-2)17(9-14)18-10-15(11-21(26)23-13)5-7-20(18)29-3/h13-20,25H,4-12H2,1-3H3,(H,23,26)(H,24,27)/t13-,14+,15-,16-,17-,18-,19-,20-/m0/s1
InChIKeyUJHPPMHSXXRWMQ-RGJFDMQWSA-N
XLogP1.62
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2S,3S,6S,10S,13S,15S,18S)-13-(hydroxymethyl)-3,18-dimethoxy-10-methyl-9,12-diazatricyclo[13.3.1.12,6]icosane-8,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,6S,10S,13S,15S,18S)-13-(hydroxymethyl)-3,18-dimethoxy-10-methyl-9,12-diazatricyclo[13.3.1.12,6]icosane-8,11-dione?
The IUPAC name of (1S,2S,3S,6S,10S,13S,15S,18S)-13-(hydroxymethyl)-3,18-dimethoxy-10-methyl-9,12-diazatricyclo[13.3.1.12,6]icosane-8,11-dione (CID 141313847) is (1S,2S,3S,6S,10S,13S,15S,18S)-13-(hydroxymethyl)-3,18-dimethoxy-10-methyl-9,12-diazatricyclo[13.3.1.12,6]icosane-8,11-dione.
What is the SMILES notation for (1S,2S,3S,6S,10S,13S,15S,18S)-13-(hydroxymethyl)-3,18-dimethoxy-10-methyl-9,12-diazatricyclo[13.3.1.12,6]icosane-8,11-dione?
The canonical SMILES for (1S,2S,3S,6S,10S,13S,15S,18S)-13-(hydroxymethyl)-3,18-dimethoxy-10-methyl-9,12-diazatricyclo[13.3.1.12,6]icosane-8,11-dione is CO[C@H]1CC[C@@H]2CC(=O)N[C@@H](C)C(=O)N[C@H](CO)C[C@H]3CC[C@H](OC)[C@@H](C3)[C@@H]1C2.
What is the InChIKey of (1S,2S,3S,6S,10S,13S,15S,18S)-13-(hydroxymethyl)-3,18-dimethoxy-10-methyl-9,12-diazatricyclo[13.3.1.12,6]icosane-8,11-dione?
The InChIKey is UJHPPMHSXXRWMQ-RGJFDMQWSA-N. The full InChI is InChI=1S/C22H38N2O5/c1-13-22(27)24-16(12-25)8-14-4-6-19(28-2)17(9-14)18-10-15(11-21(26)23-13)5-7-20(18)29-3/h13-20,25H,4-12H2,1-3H3,(H,23,26)(H,24,27)/t13-,14+,15-,16-,17-,18-,19-,20-/m0/s1.
What are the key properties of (1S,2S,3S,6S,10S,13S,15S,18S)-13-(hydroxymethyl)-3,18-dimethoxy-10-methyl-9,12-diazatricyclo[13.3.1.12,6]icosane-8,11-dione?
(1S,2S,3S,6S,10S,13S,15S,18S)-13-(hydroxymethyl)-3,18-dimethoxy-10-methyl-9,12-diazatricyclo[13.3.1.12,6]icosane-8,11-dione has a molecular weight of 410.56 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6S,10S,13S,15S,18S)-13-(hydroxymethyl)-3,18-dimethoxy-10-methyl-9,12-diazatricyclo[13.3.1.12,6]icosane-8,11-dione is sourced from PubChem (CID 141313847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).