(1S,2R,10S,11R,12R,13R,14S,22S)-2,22-dimethyl-6,7,20-triazahexacyclo[11.11.0.02,10.04,8.014,22.016,21]tetracosa-4(8),5,16(21),17,19-pentaene-11,12-diol

C23H29N3O2 — CID 155789853

IUPAC(1S,2R,10S,11R,12R,13R,14S,22S)-2,22-dimethyl-6,7,20-triazahexacyclo[11.11.0.02,10.04,8.014,22.016,21]tetracosa-4(8),5,16(21),17,19-pentaene-11,12-diol
SMILESC[C@]12Cc3cn[nH]c3C[C@@H]1[C@@H](O)[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)c3ncccc3C[C@@H]12
InChIInChI=1S/C23H29N3O2/c1-22-6-5-14-18(15(22)8-12-4-3-7-24-21(12)22)20(28)19(27)16-9-17-13(11-25-26-17)10-23(14,16)2/h3-4,7,11,14-16,18-20,27-28H,5-6,8-10H2,1-2H3,(H,25,26)/t14-,15-,16+,18+,19+,20+,22-,23+/m0/s1
InChIKeyHCNSHBFZIWMBMX-ZBLBPBHASA-N
MW379.50 g/mol
LogP2.42
Rot. Bonds

About (1S,2R,10S,11R,12R,13R,14S,22S)-2,22-dimethyl-6,7,20-triazahexacyclo[11.11.0.02,10.04,8.014,22.016,21]tetracosa-4(8),5,16(21),17,19-pentaene-11,12-diol

(1S,2R,10S,11R,12R,13R,14S,22S)-2,22-dimethyl-6,7,20-triazahexacyclo[11.11.0.02,10.04,8.014,22.016,21]tetracosa-4(8),5,16(21),17,19-pentaene-11,12-diol (PubChem CID 155789853) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (1S,2R,10S,11R,12R,13R,14S,22S)-2,22-dimethyl-6,7,20-triazahexacyclo[11.11.0.02,10.04,8.014,22.016,21]tetracosa-4(8),5,16(21),17,19-pentaene-11,12-diol.

Molecular Properties

Compound Name(1S,2R,10S,11R,12R,13R,14S,22S)-2,22-dimethyl-6,7,20-triazahexacyclo[11.11.0.02,10.04,8.014,22.016,21]tetracosa-4(8),5,16(21),17,19-pentaene-11,12-diol
PubChem CID155789853
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name(1S,2R,10S,11R,12R,13R,14S,22S)-2,22-dimethyl-6,7,20-triazahexacyclo[11.11.0.02,10.04,8.014,22.016,21]tetracosa-4(8),5,16(21),17,19-pentaene-11,12-diol
SMILESC[C@]12Cc3cn[nH]c3C[C@@H]1[C@@H](O)[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)c3ncccc3C[C@@H]12
InChIInChI=1S/C23H29N3O2/c1-22-6-5-14-18(15(22)8-12-4-3-7-24-21(12)22)20(28)19(27)16-9-17-13(11-25-26-17)10-23(14,16)2/h3-4,7,11,14-16,18-20,27-28H,5-6,8-10H2,1-2H3,(H,25,26)/t14-,15-,16+,18+,19+,20+,22-,23+/m0/s1
InChIKeyHCNSHBFZIWMBMX-ZBLBPBHASA-N
XLogP2.42
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,2R,10S,11R,12R,13R,14S,22S)-2,22-dimethyl-6,7,20-triazahexacyclo[11.11.0.02,10.04,8.014,22.016,21]tetracosa-4(8),5,16(21),17,19-pentaene-11,12-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,11R,12R,13R,14S,22S)-2,22-dimethyl-6,7,20-triazahexacyclo[11.11.0.02,10.04,8.014,22.016,21]tetracosa-4(8),5,16(21),17,19-pentaene-11,12-diol?
The IUPAC name of (1S,2R,10S,11R,12R,13R,14S,22S)-2,22-dimethyl-6,7,20-triazahexacyclo[11.11.0.02,10.04,8.014,22.016,21]tetracosa-4(8),5,16(21),17,19-pentaene-11,12-diol (CID 155789853) is (1S,2R,10S,11R,12R,13R,14S,22S)-2,22-dimethyl-6,7,20-triazahexacyclo[11.11.0.02,10.04,8.014,22.016,21]tetracosa-4(8),5,16(21),17,19-pentaene-11,12-diol.
What is the SMILES notation for (1S,2R,10S,11R,12R,13R,14S,22S)-2,22-dimethyl-6,7,20-triazahexacyclo[11.11.0.02,10.04,8.014,22.016,21]tetracosa-4(8),5,16(21),17,19-pentaene-11,12-diol?
The canonical SMILES for (1S,2R,10S,11R,12R,13R,14S,22S)-2,22-dimethyl-6,7,20-triazahexacyclo[11.11.0.02,10.04,8.014,22.016,21]tetracosa-4(8),5,16(21),17,19-pentaene-11,12-diol is C[C@]12Cc3cn[nH]c3C[C@@H]1[C@@H](O)[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)c3ncccc3C[C@@H]12.
What is the InChIKey of (1S,2R,10S,11R,12R,13R,14S,22S)-2,22-dimethyl-6,7,20-triazahexacyclo[11.11.0.02,10.04,8.014,22.016,21]tetracosa-4(8),5,16(21),17,19-pentaene-11,12-diol?
The InChIKey is HCNSHBFZIWMBMX-ZBLBPBHASA-N. The full InChI is InChI=1S/C23H29N3O2/c1-22-6-5-14-18(15(22)8-12-4-3-7-24-21(12)22)20(28)19(27)16-9-17-13(11-25-26-17)10-23(14,16)2/h3-4,7,11,14-16,18-20,27-28H,5-6,8-10H2,1-2H3,(H,25,26)/t14-,15-,16+,18+,19+,20+,22-,23+/m0/s1.
What are the key properties of (1S,2R,10S,11R,12R,13R,14S,22S)-2,22-dimethyl-6,7,20-triazahexacyclo[11.11.0.02,10.04,8.014,22.016,21]tetracosa-4(8),5,16(21),17,19-pentaene-11,12-diol?
(1S,2R,10S,11R,12R,13R,14S,22S)-2,22-dimethyl-6,7,20-triazahexacyclo[11.11.0.02,10.04,8.014,22.016,21]tetracosa-4(8),5,16(21),17,19-pentaene-11,12-diol has a molecular weight of 379.50 g/mol, XLogP of 2.42, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10S,11R,12R,13R,14S,22S)-2,22-dimethyl-6,7,20-triazahexacyclo[11.11.0.02,10.04,8.014,22.016,21]tetracosa-4(8),5,16(21),17,19-pentaene-11,12-diol is sourced from PubChem (CID 155789853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).