methyl (1R,9R,16R,18R,20R,21R)-20-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate

C21H26N2O3 — CID 137325361

IUPACmethyl (1R,9R,16R,18R,20R,21R)-20-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@]23CCCN4CC[C@@]5(c6ccccc6N[C@]15C[C@H]2O)[C@@H]43
InChIInChI=1S/C21H26N2O3/c1-26-17(25)14-11-19-7-4-9-23-10-8-20(18(19)23)13-5-2-3-6-15(13)22-21(14,20)12-16(19)24/h2-3,5-6,14,16,18,22,24H,4,7-12H2,1H3/t14-,16+,18-,19-,20+,21+/m0/s1
InChIKeyVWJIKULGAZNZAP-HGAFHURDSA-N
MW354.45 g/mol
LogP1.90
Rot. Bonds1

About methyl (1R,9R,16R,18R,20R,21R)-20-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate

methyl (1R,9R,16R,18R,20R,21R)-20-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate (PubChem CID 137325361) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl (1R,9R,16R,18R,20R,21R)-20-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,16R,18R,20R,21R)-20-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
PubChem CID137325361
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namemethyl (1R,9R,16R,18R,20R,21R)-20-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@]23CCCN4CC[C@@]5(c6ccccc6N[C@]15C[C@H]2O)[C@@H]43
InChIInChI=1S/C21H26N2O3/c1-26-17(25)14-11-19-7-4-9-23-10-8-20(18(19)23)13-5-2-3-6-15(13)22-21(14,20)12-16(19)24/h2-3,5-6,14,16,18,22,24H,4,7-12H2,1H3/t14-,16+,18-,19-,20+,21+/m0/s1
InChIKeyVWJIKULGAZNZAP-HGAFHURDSA-N
XLogP1.90
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (1R,9R,16R,18R,20R,21R)-20-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate with MolForge

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Related Compounds

methyl (1R,9S,16R,18S,21R)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 162941339
methyl (1R,9S,10R,12S,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 99722865
methyl (9S,12R,19S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 139291817
methyl (1R,9S,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 99722867
methyl (1S,9R,10R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 163006826
methyl (1S,9R,10R,12R,19S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 22216320
methyl (1S,2R,4S,9R,17R,18R,22R)-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10,12,14-triene-18-carboxylate
CID 101306780
18-(1-methoxyethenyl)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene
CID 163098338
methyl (9R,21R)-2-acetyl-15-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 22213021
methyl 11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 5150009
methyl (1R,9R,16R,18R,21S)-14-formyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,13-tetraene-18-carboxylate
CID 127030472
(1R,9R,16R,18S,21S)-18-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene
CID 101140179

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,16R,18R,20R,21R)-20-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate?
The IUPAC name of methyl (1R,9R,16R,18R,20R,21R)-20-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate (CID 137325361) is methyl (1R,9R,16R,18R,20R,21R)-20-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate.
What is the SMILES notation for methyl (1R,9R,16R,18R,20R,21R)-20-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate?
The canonical SMILES for methyl (1R,9R,16R,18R,20R,21R)-20-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate is COC(=O)[C@@H]1C[C@@]23CCCN4CC[C@@]5(c6ccccc6N[C@]15C[C@H]2O)[C@@H]43.
What is the InChIKey of methyl (1R,9R,16R,18R,20R,21R)-20-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate?
The InChIKey is VWJIKULGAZNZAP-HGAFHURDSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-26-17(25)14-11-19-7-4-9-23-10-8-20(18(19)23)13-5-2-3-6-15(13)22-21(14,20)12-16(19)24/h2-3,5-6,14,16,18,22,24H,4,7-12H2,1H3/t14-,16+,18-,19-,20+,21+/m0/s1.
What are the key properties of methyl (1R,9R,16R,18R,20R,21R)-20-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate?
methyl (1R,9R,16R,18R,20R,21R)-20-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,16R,18R,20R,21R)-20-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate is sourced from PubChem (CID 137325361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).