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

C27H32ClN5O5 — CID 67164901

IUPACmethyl 1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CN2CC(C)(C)OCC2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1
InChIInChI=1S/C27H32ClN5O5/c1-27(2)15-33(13-23(34)32-8-5-16(6-9-32)26(36)37-3)22(14-38-27)25(35)31-20-11-17(28)10-19-18-4-7-29-12-21(18)30-24(19)20/h4,7,10-12,16,22,30H,5-6,8-9,13-15H2,1-3H3,(H,31,35)
InChIKeyJWZLIEYHHUPGAI-UHFFFAOYSA-N
MW542.04 g/mol
LogP3.20
Rot. Bonds5

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

methyl 1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-4-carboxylate (PubChem CID 67164901) has the molecular formula C27H32ClN5O5 and a molecular weight of 542.04 g/mol. Its IUPAC name is methyl 1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-4-carboxylate
PubChem CID67164901
Molecular FormulaC27H32ClN5O5
Molecular Weight542.04 g/mol
Exact Mass541.21
IUPAC Namemethyl 1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CN2CC(C)(C)OCC2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1
InChIInChI=1S/C27H32ClN5O5/c1-27(2)15-33(13-23(34)32-8-5-16(6-9-32)26(36)37-3)22(14-38-27)25(35)31-20-11-17(28)10-19-18-4-7-29-12-21(18)30-24(19)20/h4,7,10-12,16,22,30H,5-6,8-9,13-15H2,1-3H3,(H,31,35)
InChIKeyJWZLIEYHHUPGAI-UHFFFAOYSA-N
XLogP3.20
TPSA116.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.04
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-4-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 1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-4-carboxylate (CID 67164901) is methyl 1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CN2CC(C)(C)OCC2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1.
What is the InChIKey of methyl 1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-4-carboxylate?
The InChIKey is JWZLIEYHHUPGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O5/c1-27(2)15-33(13-23(34)32-8-5-16(6-9-32)26(36)37-3)22(14-38-27)25(35)31-20-11-17(28)10-19-18-4-7-29-12-21(18)30-24(19)20/h4,7,10-12,16,22,30H,5-6,8-9,13-15H2,1-3H3,(H,31,35).
What are the key properties of methyl 1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-4-carboxylate has a molecular weight of 542.04 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 67164901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).