methyl (1R,11R,17R)-spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate

C20H22N2O2 — CID 162866047

IUPACmethyl (1R,11R,17R)-spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate
SMILESCOC(=O)C1=C2Nc3ccccc3[C@@]23CCN2CC4(CC4)[C@H]1C[C@@H]23
InChIInChI=1S/C20H22N2O2/c1-24-18(23)16-13-10-15-20(8-9-22(15)11-19(13)6-7-19)12-4-2-3-5-14(12)21-17(16)20/h2-5,13,15,21H,6-11H2,1H3/t13-,15+,20+/m0/s1
InChIKeyNHDXLNPHEZXBTQ-XBHMSOGKSA-N
MW322.41 g/mol
LogP2.66
Rot. Bonds1

About methyl (1R,11R,17R)-spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate

methyl (1R,11R,17R)-spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate (PubChem CID 162866047) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl (1R,11R,17R)-spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,11R,17R)-spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate
PubChem CID162866047
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Namemethyl (1R,11R,17R)-spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate
SMILESCOC(=O)C1=C2Nc3ccccc3[C@@]23CCN2CC4(CC4)[C@H]1C[C@@H]23
InChIInChI=1S/C20H22N2O2/c1-24-18(23)16-13-10-15-20(8-9-22(15)11-19(13)6-7-19)12-4-2-3-5-14(12)21-17(16)20/h2-5,13,15,21H,6-11H2,1H3/t13-,15+,20+/m0/s1
InChIKeyNHDXLNPHEZXBTQ-XBHMSOGKSA-N
XLogP2.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,11R,17R)-spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate with MolForge

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Related Compounds

methyl spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate
CID 162866045
methyl (1R,11R,12S,17S)-12-ethyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 10860758
methyl 12-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 75249768
methyl (1R,11S,12S,17S)-12-(2-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 163022249
methyl (1S,11R,17R)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 162899060
methyl (1S,11R,12S,17R)-12-[(1S)-1-acetyloxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 10091297
methyl (1R,11S,12R,17S)-12-[(1S)-1-acetyloxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 10249329
methyl 12-hydroxy-12-(1-hydroxyethyl)-4-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
CID 163023812
methyl (5S,11bR)-3-benzyl-5-(furan-3-yl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 5467555
5-O-ethyl 6-O-methyl (3aS,5S,11bR)-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-5,6-dicarboxylate
CID 11796983
methyl (3aS,5R,11bR)-3-benzyl-5-(2-methoxyphenyl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 10600294
methyl (1R,4aS,5aR,6S,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
CID 129416161

Frequently Asked Questions

What is the IUPAC name of methyl (1R,11R,17R)-spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate?
The IUPAC name of methyl (1R,11R,17R)-spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate (CID 162866047) is methyl (1R,11R,17R)-spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate.
What is the SMILES notation for methyl (1R,11R,17R)-spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate?
The canonical SMILES for methyl (1R,11R,17R)-spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate is COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2CC4(CC4)[C@H]1C[C@@H]23.
What is the InChIKey of methyl (1R,11R,17R)-spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate?
The InChIKey is NHDXLNPHEZXBTQ-XBHMSOGKSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-24-18(23)16-13-10-15-20(8-9-22(15)11-19(13)6-7-19)12-4-2-3-5-14(12)21-17(16)20/h2-5,13,15,21H,6-11H2,1H3/t13-,15+,20+/m0/s1.
What are the key properties of methyl (1R,11R,17R)-spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate?
methyl (1R,11R,17R)-spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,11R,17R)-spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate is sourced from PubChem (CID 162866047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).