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

C28H34ClN5O5 — CID 11563069

IUPACmethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate
SMILESCOC(=O)C1(C)CCN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1
InChIInChI=1S/C28H34ClN5O5/c1-27(2)16-34(14-23(35)33-9-6-28(3,7-10-33)26(37)38-4)22(15-39-27)25(36)32-20-12-17(29)11-19-18-5-8-30-13-21(18)31-24(19)20/h5,8,11-13,22,31H,6-7,9-10,14-16H2,1-4H3,(H,32,36)/t22-/m0/s1
InChIKeyMNFYHMFEOUXDMR-QFIPXVFZSA-N
MW556.06 g/mol
LogP3.59
Rot. Bonds5

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

methyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate (PubChem CID 11563069) has the molecular formula C28H34ClN5O5 and a molecular weight of 556.06 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]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate
PubChem CID11563069
Molecular FormulaC28H34ClN5O5
Molecular Weight556.06 g/mol
Exact Mass555.22
IUPAC Namemethyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate
SMILESCOC(=O)C1(C)CCN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1
InChIInChI=1S/C28H34ClN5O5/c1-27(2)16-34(14-23(35)33-9-6-28(3,7-10-33)26(37)38-4)22(15-39-27)25(36)32-20-12-17(29)11-19-18-5-8-30-13-21(18)31-24(19)20/h5,8,11-13,22,31H,6-7,9-10,14-16H2,1-4H3,(H,32,36)/t22-/m0/s1
InChIKeyMNFYHMFEOUXDMR-QFIPXVFZSA-N
XLogP3.59
TPSA116.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
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 methyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate with MolForge

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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]-4-methylpiperidine-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]-4-methylpiperidine-4-carboxylate (CID 11563069) is methyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-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]-4-methylpiperidine-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]-4-methylpiperidine-4-carboxylate is COC(=O)C1(C)CCN(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]-4-methylpiperidine-4-carboxylate?
The InChIKey is MNFYHMFEOUXDMR-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H34ClN5O5/c1-27(2)16-34(14-23(35)33-9-6-28(3,7-10-33)26(37)38-4)22(15-39-27)25(36)32-20-12-17(29)11-19-18-5-8-30-13-21(18)31-24(19)20/h5,8,11-13,22,31H,6-7,9-10,14-16H2,1-4H3,(H,32,36)/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]-4-methylpiperidine-4-carboxylate?
methyl 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylate has a molecular weight of 556.06 g/mol, XLogP of 3.59, 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]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 11563069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).