benzyl (1R,3S)-1-(1-adamantylmethyl)-9-[(2-chlorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate

C37H39ClN2O2 — CID 10769545

IUPACbenzyl (1R,3S)-1-(1-adamantylmethyl)-9-[(2-chlorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1Cc2c(n(Cc3ccccc3Cl)c3ccccc23)[C@@H](CC23CC4CC(CC(C4)C2)C3)N1
InChIInChI=1S/C37H39ClN2O2/c38-31-12-6-4-10-28(31)22-40-34-13-7-5-11-29(34)30-17-32(36(41)42-23-24-8-2-1-3-9-24)39-33(35(30)40)21-37-18-25-14-26(19-37)16-27(15-25)20-37/h1-13,25-27,32-33,39H,14-23H2/t25?,26?,27?,32-,33+,37?/m0/s1
InChIKeyISLYVSQCTGAGOE-ZUIVTHNISA-N
MW579.18 g/mol
LogP8.25
Rot. Bonds7

About benzyl (1R,3S)-1-(1-adamantylmethyl)-9-[(2-chlorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate

benzyl (1R,3S)-1-(1-adamantylmethyl)-9-[(2-chlorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 10769545) has the molecular formula C37H39ClN2O2 and a molecular weight of 579.18 g/mol. Its IUPAC name is benzyl (1R,3S)-1-(1-adamantylmethyl)-9-[(2-chlorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,3S)-1-(1-adamantylmethyl)-9-[(2-chlorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID10769545
Molecular FormulaC37H39ClN2O2
Molecular Weight579.18 g/mol
Exact Mass578.27
IUPAC Namebenzyl (1R,3S)-1-(1-adamantylmethyl)-9-[(2-chlorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1Cc2c(n(Cc3ccccc3Cl)c3ccccc23)[C@@H](CC23CC4CC(CC(C4)C2)C3)N1
InChIInChI=1S/C37H39ClN2O2/c38-31-12-6-4-10-28(31)22-40-34-13-7-5-11-29(34)30-17-32(36(41)42-23-24-8-2-1-3-9-24)39-33(35(30)40)21-37-18-25-14-26(19-37)16-27(15-25)20-37/h1-13,25-27,32-33,39H,14-23H2/t25?,26?,27?,32-,33+,37?/m0/s1
InChIKeyISLYVSQCTGAGOE-ZUIVTHNISA-N
XLogP8.25
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.18
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(1-adamantyl)-N-[(2-chlorophenyl)methyl]acetamide
CID 8934558
benzyl 2-[(1R,3S)-5-(aminomethyl)-2-adamantyl]acetate
CID 58324741
benzyl 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate
CID 18788138
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
benzyl (3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate
CID 10604120
benzyl (2R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;benzyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161397134
benzyl (1S,12R,15R)-3-(2-ethoxy-2-oxoethyl)-15-methoxy-3,13-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 146167676
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylate
CID 163225863
benzyl (2S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride
CID 22309109
benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 33494359
benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,3S)-1-(1-adamantylmethyl)-9-[(2-chlorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of benzyl (1R,3S)-1-(1-adamantylmethyl)-9-[(2-chlorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 10769545) is benzyl (1R,3S)-1-(1-adamantylmethyl)-9-[(2-chlorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for benzyl (1R,3S)-1-(1-adamantylmethyl)-9-[(2-chlorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for benzyl (1R,3S)-1-(1-adamantylmethyl)-9-[(2-chlorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate is O=C(OCc1ccccc1)[C@@H]1Cc2c(n(Cc3ccccc3Cl)c3ccccc23)[C@@H](CC23CC4CC(CC(C4)C2)C3)N1.
What is the InChIKey of benzyl (1R,3S)-1-(1-adamantylmethyl)-9-[(2-chlorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is ISLYVSQCTGAGOE-ZUIVTHNISA-N. The full InChI is InChI=1S/C37H39ClN2O2/c38-31-12-6-4-10-28(31)22-40-34-13-7-5-11-29(34)30-17-32(36(41)42-23-24-8-2-1-3-9-24)39-33(35(30)40)21-37-18-25-14-26(19-37)16-27(15-25)20-37/h1-13,25-27,32-33,39H,14-23H2/t25?,26?,27?,32-,33+,37?/m0/s1.
What are the key properties of benzyl (1R,3S)-1-(1-adamantylmethyl)-9-[(2-chlorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate?
benzyl (1R,3S)-1-(1-adamantylmethyl)-9-[(2-chlorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 579.18 g/mol, XLogP of 8.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,3S)-1-(1-adamantylmethyl)-9-[(2-chlorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 10769545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).