(1S,2R,10S,11R,12R,13R,14S,22S)-19-chloro-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

C23H28ClN3O2 — CID 155789815

IUPAC(1S,2R,10S,11R,12R,13R,14S,22S)-19-chloro-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)c3nc(Cl)ccc3C[C@@H]12
InChIInChI=1S/C23H28ClN3O2/c1-22-6-5-13-18(14(22)7-11-3-4-17(24)26-21(11)22)20(29)19(28)15-8-16-12(10-25-27-16)9-23(13,15)2/h3-4,10,13-15,18-20,28-29H,5-9H2,1-2H3,(H,25,27)/t13-,14-,15+,18+,19+,20+,22-,23+/m0/s1
InChIKeyGFQVJNMAMQSRGF-XDLDLJHQSA-N
MW413.95 g/mol
LogP3.07
Rot. Bonds

About (1S,2R,10S,11R,12R,13R,14S,22S)-19-chloro-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)-19-chloro-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 155789815) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is (1S,2R,10S,11R,12R,13R,14S,22S)-19-chloro-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)-19-chloro-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 CID155789815
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name(1S,2R,10S,11R,12R,13R,14S,22S)-19-chloro-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)c3nc(Cl)ccc3C[C@@H]12
InChIInChI=1S/C23H28ClN3O2/c1-22-6-5-13-18(14(22)7-11-3-4-17(24)26-21(11)22)20(29)19(28)15-8-16-12(10-25-27-16)9-23(13,15)2/h3-4,10,13-15,18-20,28-29H,5-9H2,1-2H3,(H,25,27)/t13-,14-,15+,18+,19+,20+,22-,23+/m0/s1
InChIKeyGFQVJNMAMQSRGF-XDLDLJHQSA-N
XLogP3.07
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1S,2R,10S,11R,12R,13R,14S,22S)-19-chloro-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)-19-chloro-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)-19-chloro-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 155789815) is (1S,2R,10S,11R,12R,13R,14S,22S)-19-chloro-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)-19-chloro-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)-19-chloro-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)c3nc(Cl)ccc3C[C@@H]12.
What is the InChIKey of (1S,2R,10S,11R,12R,13R,14S,22S)-19-chloro-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 GFQVJNMAMQSRGF-XDLDLJHQSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-22-6-5-13-18(14(22)7-11-3-4-17(24)26-21(11)22)20(29)19(28)15-8-16-12(10-25-27-16)9-23(13,15)2/h3-4,10,13-15,18-20,28-29H,5-9H2,1-2H3,(H,25,27)/t13-,14-,15+,18+,19+,20+,22-,23+/m0/s1.
What are the key properties of (1S,2R,10S,11R,12R,13R,14S,22S)-19-chloro-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)-19-chloro-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 413.95 g/mol, XLogP of 3.07, 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)-19-chloro-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 155789815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).