methyl 14-hydroxy-15-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6-triene-10-carboxylate

C21H28N2O3 — CID 587926

IUPACmethyl 14-hydroxy-15-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6-triene-10-carboxylate
SMILESCOC(=O)C1CC2CC(O)C(C)CN3CCC4(c5ccccc5NC14)C23
InChIInChI=1S/C21H28N2O3/c1-12-11-23-8-7-21-15-5-3-4-6-16(15)22-18(21)14(20(25)26-2)9-13(19(21)23)10-17(12)24/h3-6,12-14,17-19,22,24H,7-11H2,1-2H3
InChIKeyDLBHBYOOLFJSLZ-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.00
Rot. Bonds1

About methyl 14-hydroxy-15-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6-triene-10-carboxylate

methyl 14-hydroxy-15-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6-triene-10-carboxylate (PubChem CID 587926) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is methyl 14-hydroxy-15-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6-triene-10-carboxylate.

Molecular Properties

Compound Namemethyl 14-hydroxy-15-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6-triene-10-carboxylate
PubChem CID587926
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Namemethyl 14-hydroxy-15-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6-triene-10-carboxylate
SMILESCOC(=O)C1CC2CC(O)C(C)CN3CCC4(c5ccccc5NC14)C23
InChIInChI=1S/C21H28N2O3/c1-12-11-23-8-7-21-15-5-3-4-6-16(15)22-18(21)14(20(25)26-2)9-13(19(21)23)10-17(12)24/h3-6,12-14,17-19,22,24H,7-11H2,1-2H3
InChIKeyDLBHBYOOLFJSLZ-UHFFFAOYSA-N
XLogP2.00
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 14-hydroxy-15-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6-triene-10-carboxylate with MolForge

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Related Compounds

methyl (1S,9S,10S,11S,12S,17S)-12-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carboxylate
CID 134860730
methyl (1S,9S,10S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
CID 10427389
methyl (1S,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
CID 135397910
methyl (3R,5'aR,8'S,9'R,9'aS,10'aS)-8'-hydroxy-2-oxospiro[1H-indole-3,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate
CID 15109290
methyl (1R,9R,12R,19S)-12-ethyl-13-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-13-carboxylate
CID 173447867
(1S,9R,10S,11S,12S,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 11870894
methyl (1R,4R,4aS,5aS,6R,10aS)-1-methyl-2'-oxospiro[1,3,4,4a,5,5a,7,8,10,10a-decahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
CID 163040761
methyl (1S,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
CID 129408698
methyl (1S,10R,15R,18S,19R,20S)-10-chloro-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylate
CID 15287515
[(1R,9S,10R,11R,12R,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol
CID 162843040
methyl (1R,9S,10R,12R,13E)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate
CID 135035311
methyl (2R,5'aR,8'R,9'R,9'aS,10'aS)-8'-hydroxy-3-oxospiro[1H-indole-2,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate
CID 163018905

Frequently Asked Questions

What is the IUPAC name of methyl 14-hydroxy-15-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6-triene-10-carboxylate?
The IUPAC name of methyl 14-hydroxy-15-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6-triene-10-carboxylate (CID 587926) is methyl 14-hydroxy-15-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6-triene-10-carboxylate.
What is the SMILES notation for methyl 14-hydroxy-15-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6-triene-10-carboxylate?
The canonical SMILES for methyl 14-hydroxy-15-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6-triene-10-carboxylate is COC(=O)C1CC2CC(O)C(C)CN3CCC4(c5ccccc5NC14)C23.
What is the InChIKey of methyl 14-hydroxy-15-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6-triene-10-carboxylate?
The InChIKey is DLBHBYOOLFJSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-12-11-23-8-7-21-15-5-3-4-6-16(15)22-18(21)14(20(25)26-2)9-13(19(21)23)10-17(12)24/h3-6,12-14,17-19,22,24H,7-11H2,1-2H3.
What are the key properties of methyl 14-hydroxy-15-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6-triene-10-carboxylate?
methyl 14-hydroxy-15-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6-triene-10-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 2.00, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14-hydroxy-15-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6-triene-10-carboxylate is sourced from PubChem (CID 587926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).