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

C27H32ClN5O5 — CID 11541158

IUPAC1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C)CN(CC(=O)N2CCC(C)(C(=O)O)CC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1
InChIInChI=1S/C27H32ClN5O5/c1-26(2)15-33(13-22(34)32-8-5-27(3,6-9-32)25(36)37)21(14-38-26)24(35)31-19-11-16(28)10-18-17-4-7-29-12-20(17)30-23(18)19/h4,7,10-12,21,30H,5-6,8-9,13-15H2,1-3H3,(H,31,35)(H,36,37)/t21-/m0/s1
InChIKeyNCTHFXCZJMPBHO-NRFANRHFSA-N
MW542.04 g/mol
LogP3.50
Rot. Bonds5

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

1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 11541158) has the molecular formula C27H32ClN5O5 and a molecular weight of 542.04 g/mol. Its IUPAC name is 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID11541158
Molecular FormulaC27H32ClN5O5
Molecular Weight542.04 g/mol
Exact Mass541.21
IUPAC Name1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C)CN(CC(=O)N2CCC(C)(C(=O)O)CC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1
InChIInChI=1S/C27H32ClN5O5/c1-26(2)15-33(13-22(34)32-8-5-27(3,6-9-32)25(36)37)21(14-38-26)24(35)31-19-11-16(28)10-18-17-4-7-29-12-20(17)30-23(18)19/h4,7,10-12,21,30H,5-6,8-9,13-15H2,1-3H3,(H,31,35)(H,36,37)/t21-/m0/s1
InChIKeyNCTHFXCZJMPBHO-NRFANRHFSA-N
XLogP3.50
TPSA127.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.04
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylic acid (CID 11541158) is 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylic acid is CC1(C)CN(CC(=O)N2CCC(C)(C(=O)O)CC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.
What is the InChIKey of 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is NCTHFXCZJMPBHO-NRFANRHFSA-N. The full InChI is InChI=1S/C27H32ClN5O5/c1-26(2)15-33(13-22(34)32-8-5-27(3,6-9-32)25(36)37)21(14-38-26)24(35)31-19-11-16(28)10-18-17-4-7-29-12-20(17)30-23(18)19/h4,7,10-12,21,30H,5-6,8-9,13-15H2,1-3H3,(H,31,35)(H,36,37)/t21-/m0/s1.
What are the key properties of 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylic acid?
1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 542.04 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 11541158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).