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

C27H32ClN5O5 — CID 11713616

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

methyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-4-carboxylate (PubChem CID 11713616) has the molecular formula C27H32ClN5O5 and a molecular weight of 542.04 g/mol. Its IUPAC name is methyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-4-carboxylate
• PubChem CID: 11713616
• Molecular Formula: C27H32ClN5O5
• Molecular Weight: 542.04 g/mol
• Exact Mass: 541.21
• IUPAC Name: methyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-4-carboxylate
• SMILES: COC(=O)C1CCN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1
• InChI: 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)/t22-/m0/s1
• InChIKey: JWZLIEYHHUPGAI-QFIPXVFZSA-N
• XLogP: 3.20
• TPSA: 116.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.04
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(5S)-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-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-4-carboxylate (CID 11713616) is methyl 1-[2-[(5S)-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-[(5S)-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-[(5S)-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)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1.

What is the InChIKey of methyl 1-[2-[(5S)-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-QFIPXVFZSA-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)/t22-/m0/s1.

What are the key properties of methyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidine-4-carboxylate?

methyl 1-[2-[(5S)-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-[(5S)-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 11713616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).