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

C28H34ClN5O5 — CID 11656928

IUPACethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)C1
InChIInChI=1S/C28H34ClN5O5/c1-4-38-27(37)17-6-5-9-33(13-17)24(35)14-34-16-28(2,3)39-15-23(34)26(36)32-21-11-18(29)10-20-19-7-8-30-12-22(19)31-25(20)21/h7-8,10-12,17,23,31H,4-6,9,13-16H2,1-3H3,(H,32,36)/t17?,23-/m0/s1
InChIKeySYSPPPIADKXQPM-VXLWULRPSA-N
MW556.06 g/mol
LogP3.59
Rot. Bonds6

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

ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate (PubChem CID 11656928) has the molecular formula C28H34ClN5O5 and a molecular weight of 556.06 g/mol. Its IUPAC name is ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate
PubChem CID11656928
Molecular FormulaC28H34ClN5O5
Molecular Weight556.06 g/mol
Exact Mass555.22
IUPAC Nameethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)C1
InChIInChI=1S/C28H34ClN5O5/c1-4-38-27(37)17-6-5-9-33(13-17)24(35)14-34-16-28(2,3)39-15-23(34)26(36)32-21-11-18(29)10-20-19-7-8-30-12-22(19)31-25(20)21/h7-8,10-12,17,23,31H,4-6,9,13-16H2,1-3H3,(H,32,36)/t17?,23-/m0/s1
InChIKeySYSPPPIADKXQPM-VXLWULRPSA-N
XLogP3.59
TPSA116.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.06
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate (CID 11656928) is ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)C1.
What is the InChIKey of ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate?
The InChIKey is SYSPPPIADKXQPM-VXLWULRPSA-N. The full InChI is InChI=1S/C28H34ClN5O5/c1-4-38-27(37)17-6-5-9-33(13-17)24(35)14-34-16-28(2,3)39-15-23(34)26(36)32-21-11-18(29)10-20-19-7-8-30-12-22(19)31-25(20)21/h7-8,10-12,17,23,31H,4-6,9,13-16H2,1-3H3,(H,32,36)/t17?,23-/m0/s1.
What are the key properties of ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate?
ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate has a molecular weight of 556.06 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 11656928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).