(1S,2S,5R,6S,9S,10S,13S)-1,5-dimethyl-16,18,20,21-tetrazahexacyclo[11.11.0.02,10.05,9.015,23.017,21]tetracosa-15,17,19,22-tetraen-6-ol

C22H30N4O — CID 92967293

IUPAC(1S,2S,5R,6S,9S,10S,13S)-1,5-dimethyl-16,18,20,21-tetrazahexacyclo[11.11.0.02,10.05,9.015,23.017,21]tetracosa-15,17,19,22-tetraen-6-ol
SMILESC[C@]12Cc3cn4ncnc4nc3C[C@@H]1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C22H30N4O/c1-21-8-7-17-15(16(21)5-6-19(21)27)4-3-14-9-18-13(10-22(14,17)2)11-26-20(25-18)23-12-24-26/h11-12,14-17,19,27H,3-10H2,1-2H3/t14-,15+,16-,17-,19-,21+,22-/m0/s1
InChIKeyUEZMTEGBVOHXSV-RUCBHUPZSA-N
MW366.51 g/mol
LogP3.44
Rot. Bonds

About (1S,2S,5R,6S,9S,10S,13S)-1,5-dimethyl-16,18,20,21-tetrazahexacyclo[11.11.0.02,10.05,9.015,23.017,21]tetracosa-15,17,19,22-tetraen-6-ol

(1S,2S,5R,6S,9S,10S,13S)-1,5-dimethyl-16,18,20,21-tetrazahexacyclo[11.11.0.02,10.05,9.015,23.017,21]tetracosa-15,17,19,22-tetraen-6-ol (PubChem CID 92967293) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is (1S,2S,5R,6S,9S,10S,13S)-1,5-dimethyl-16,18,20,21-tetrazahexacyclo[11.11.0.02,10.05,9.015,23.017,21]tetracosa-15,17,19,22-tetraen-6-ol.

Molecular Properties

Compound Name(1S,2S,5R,6S,9S,10S,13S)-1,5-dimethyl-16,18,20,21-tetrazahexacyclo[11.11.0.02,10.05,9.015,23.017,21]tetracosa-15,17,19,22-tetraen-6-ol
PubChem CID92967293
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name(1S,2S,5R,6S,9S,10S,13S)-1,5-dimethyl-16,18,20,21-tetrazahexacyclo[11.11.0.02,10.05,9.015,23.017,21]tetracosa-15,17,19,22-tetraen-6-ol
SMILESC[C@]12Cc3cn4ncnc4nc3C[C@@H]1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C22H30N4O/c1-21-8-7-17-15(16(21)5-6-19(21)27)4-3-14-9-18-13(10-22(14,17)2)11-26-20(25-18)23-12-24-26/h11-12,14-17,19,27H,3-10H2,1-2H3/t14-,15+,16-,17-,19-,21+,22-/m0/s1
InChIKeyUEZMTEGBVOHXSV-RUCBHUPZSA-N
XLogP3.44
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S,5R,6S,9S,10S,13S)-1,5-dimethyl-16,18,20,21-tetrazahexacyclo[11.11.0.02,10.05,9.015,23.017,21]tetracosa-15,17,19,22-tetraen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,9S,10S,13S)-1,5-dimethyl-16,18,20,21-tetrazahexacyclo[11.11.0.02,10.05,9.015,23.017,21]tetracosa-15,17,19,22-tetraen-6-ol?
The IUPAC name of (1S,2S,5R,6S,9S,10S,13S)-1,5-dimethyl-16,18,20,21-tetrazahexacyclo[11.11.0.02,10.05,9.015,23.017,21]tetracosa-15,17,19,22-tetraen-6-ol (CID 92967293) is (1S,2S,5R,6S,9S,10S,13S)-1,5-dimethyl-16,18,20,21-tetrazahexacyclo[11.11.0.02,10.05,9.015,23.017,21]tetracosa-15,17,19,22-tetraen-6-ol.
What is the SMILES notation for (1S,2S,5R,6S,9S,10S,13S)-1,5-dimethyl-16,18,20,21-tetrazahexacyclo[11.11.0.02,10.05,9.015,23.017,21]tetracosa-15,17,19,22-tetraen-6-ol?
The canonical SMILES for (1S,2S,5R,6S,9S,10S,13S)-1,5-dimethyl-16,18,20,21-tetrazahexacyclo[11.11.0.02,10.05,9.015,23.017,21]tetracosa-15,17,19,22-tetraen-6-ol is C[C@]12Cc3cn4ncnc4nc3C[C@@H]1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (1S,2S,5R,6S,9S,10S,13S)-1,5-dimethyl-16,18,20,21-tetrazahexacyclo[11.11.0.02,10.05,9.015,23.017,21]tetracosa-15,17,19,22-tetraen-6-ol?
The InChIKey is UEZMTEGBVOHXSV-RUCBHUPZSA-N. The full InChI is InChI=1S/C22H30N4O/c1-21-8-7-17-15(16(21)5-6-19(21)27)4-3-14-9-18-13(10-22(14,17)2)11-26-20(25-18)23-12-24-26/h11-12,14-17,19,27H,3-10H2,1-2H3/t14-,15+,16-,17-,19-,21+,22-/m0/s1.
What are the key properties of (1S,2S,5R,6S,9S,10S,13S)-1,5-dimethyl-16,18,20,21-tetrazahexacyclo[11.11.0.02,10.05,9.015,23.017,21]tetracosa-15,17,19,22-tetraen-6-ol?
(1S,2S,5R,6S,9S,10S,13S)-1,5-dimethyl-16,18,20,21-tetrazahexacyclo[11.11.0.02,10.05,9.015,23.017,21]tetracosa-15,17,19,22-tetraen-6-ol has a molecular weight of 366.51 g/mol, XLogP of 3.44, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S,9S,10S,13S)-1,5-dimethyl-16,18,20,21-tetrazahexacyclo[11.11.0.02,10.05,9.015,23.017,21]tetracosa-15,17,19,22-tetraen-6-ol is sourced from PubChem (CID 92967293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).