methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate

C26H30ClN5O5 — CID 11706383

IUPACmethyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12
InChIInChI=1S/C26H30ClN5O5/c1-26(2)14-31(12-22(33)32-8-4-5-20(32)25(35)36-3)21(13-37-26)24(34)30-18-10-15(27)9-17-16-6-7-28-11-19(16)29-23(17)18/h6-7,9-11,20-21,29H,4-5,8,12-14H2,1-3H3,(H,30,34)/t20-,21+/m1/s1
InChIKeyXIZBNGGITVXOTG-RTWAWAEBSA-N
MW528.01 g/mol
LogP2.95
Rot. Bonds5

About methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate

methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate (PubChem CID 11706383) has the molecular formula C26H30ClN5O5 and a molecular weight of 528.01 g/mol. Its IUPAC name is methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate
PubChem CID11706383
Molecular FormulaC26H30ClN5O5
Molecular Weight528.01 g/mol
Exact Mass527.19
IUPAC Namemethyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12
InChIInChI=1S/C26H30ClN5O5/c1-26(2)14-31(12-22(33)32-8-4-5-20(32)25(35)36-3)21(13-37-26)24(34)30-18-10-15(27)9-17-16-6-7-28-11-19(16)29-23(17)18/h6-7,9-11,20-21,29H,4-5,8,12-14H2,1-3H3,(H,30,34)/t20-,21+/m1/s1
InChIKeyXIZBNGGITVXOTG-RTWAWAEBSA-N
XLogP2.95
TPSA116.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.01
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate (CID 11706383) is methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1C(=O)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12.
What is the InChIKey of methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is XIZBNGGITVXOTG-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H30ClN5O5/c1-26(2)14-31(12-22(33)32-8-4-5-20(32)25(35)36-3)21(13-37-26)24(34)30-18-10-15(27)9-17-16-6-7-28-11-19(16)29-23(17)18/h6-7,9-11,20-21,29H,4-5,8,12-14H2,1-3H3,(H,30,34)/t20-,21+/m1/s1.
What are the key properties of methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate?
methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 528.01 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11706383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).