(1S,2R,10S,11R,12R,13R,14S,17S,18S)-2,18-dimethyl-17-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-11,12,17-triol

C25H33N3O3 — CID 155773248

IUPAC(1S,2R,10S,11R,12R,13R,14S,17S,18S)-2,18-dimethyl-17-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-11,12,17-triol
SMILESC[C@]12Cc3cn[nH]c3C[C@@H]1[C@@H](O)[C@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)c1ccccn1
InChIInChI=1S/C25H33N3O3/c1-23-12-14-13-27-28-18(14)11-17(23)21(29)22(30)20-15(23)6-8-24(2)16(20)7-9-25(24,31)19-5-3-4-10-26-19/h3-5,10,13,15-17,20-22,29-31H,6-9,11-12H2,1-2H3,(H,27,28)/t15-,16-,17+,20+,21+,22+,23+,24-,25+/m0/s1
InChIKeyLLUMBCRXIAORCX-XHCMQAMTSA-N
MW423.56 g/mol
LogP2.59
Rot. Bonds1

About (1S,2R,10S,11R,12R,13R,14S,17S,18S)-2,18-dimethyl-17-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-11,12,17-triol

(1S,2R,10S,11R,12R,13R,14S,17S,18S)-2,18-dimethyl-17-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-11,12,17-triol (PubChem CID 155773248) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is (1S,2R,10S,11R,12R,13R,14S,17S,18S)-2,18-dimethyl-17-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-11,12,17-triol.

Molecular Properties

Compound Name(1S,2R,10S,11R,12R,13R,14S,17S,18S)-2,18-dimethyl-17-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-11,12,17-triol
PubChem CID155773248
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name(1S,2R,10S,11R,12R,13R,14S,17S,18S)-2,18-dimethyl-17-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-11,12,17-triol
SMILESC[C@]12Cc3cn[nH]c3C[C@@H]1[C@@H](O)[C@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)c1ccccn1
InChIInChI=1S/C25H33N3O3/c1-23-12-14-13-27-28-18(14)11-17(23)21(29)22(30)20-15(23)6-8-24(2)16(20)7-9-25(24,31)19-5-3-4-10-26-19/h3-5,10,13,15-17,20-22,29-31H,6-9,11-12H2,1-2H3,(H,27,28)/t15-,16-,17+,20+,21+,22+,23+,24-,25+/m0/s1
InChIKeyLLUMBCRXIAORCX-XHCMQAMTSA-N
XLogP2.59
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S,2R,10S,11R,12R,13R,14S,17S,18S)-2,18-dimethyl-17-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-11,12,17-triol with MolForge

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Related Compounds

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CID 155789815
CID 155789826
CID 155789826
CID 155789840
CID 155789840
CID 155789853
CID 155789853
CID 155789858
CID 155789858
CID 170241343
CID 170241343

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,11R,12R,13R,14S,17S,18S)-2,18-dimethyl-17-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-11,12,17-triol?
The IUPAC name of (1S,2R,10S,11R,12R,13R,14S,17S,18S)-2,18-dimethyl-17-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-11,12,17-triol (CID 155773248) is (1S,2R,10S,11R,12R,13R,14S,17S,18S)-2,18-dimethyl-17-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-11,12,17-triol.
What is the SMILES notation for (1S,2R,10S,11R,12R,13R,14S,17S,18S)-2,18-dimethyl-17-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-11,12,17-triol?
The canonical SMILES for (1S,2R,10S,11R,12R,13R,14S,17S,18S)-2,18-dimethyl-17-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-11,12,17-triol is C[C@]12Cc3cn[nH]c3C[C@@H]1[C@@H](O)[C@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)c1ccccn1.
What is the InChIKey of (1S,2R,10S,11R,12R,13R,14S,17S,18S)-2,18-dimethyl-17-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-11,12,17-triol?
The InChIKey is LLUMBCRXIAORCX-XHCMQAMTSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-23-12-14-13-27-28-18(14)11-17(23)21(29)22(30)20-15(23)6-8-24(2)16(20)7-9-25(24,31)19-5-3-4-10-26-19/h3-5,10,13,15-17,20-22,29-31H,6-9,11-12H2,1-2H3,(H,27,28)/t15-,16-,17+,20+,21+,22+,23+,24-,25+/m0/s1.
What are the key properties of (1S,2R,10S,11R,12R,13R,14S,17S,18S)-2,18-dimethyl-17-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-11,12,17-triol?
(1S,2R,10S,11R,12R,13R,14S,17S,18S)-2,18-dimethyl-17-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-11,12,17-triol has a molecular weight of 423.56 g/mol, XLogP of 2.59, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10S,11R,12R,13R,14S,17S,18S)-2,18-dimethyl-17-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-11,12,17-triol is sourced from PubChem (CID 155773248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).