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

C27H32ClN5O5 — CID 11606326

IUPAC2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid
SMILESCC1(C)CN(CC(=O)N2CCC(CC(=O)O)CC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1
InChIInChI=1S/C27H32ClN5O5/c1-27(2)15-33(13-23(34)32-7-4-16(5-8-32)9-24(35)36)22(14-38-27)26(37)31-20-11-17(28)10-19-18-3-6-29-12-21(18)30-25(19)20/h3,6,10-12,16,22,30H,4-5,7-9,13-15H2,1-2H3,(H,31,37)(H,35,36)/t22-/m0/s1
InChIKeyLMVOLMRUKSOQFH-QFIPXVFZSA-N
MW542.04 g/mol
LogP3.50
Rot. Bonds6

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

2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid (PubChem CID 11606326) has the molecular formula C27H32ClN5O5 and a molecular weight of 542.04 g/mol. Its IUPAC name is 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid
PubChem CID11606326
Molecular FormulaC27H32ClN5O5
Molecular Weight542.04 g/mol
Exact Mass541.21
IUPAC Name2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid
SMILESCC1(C)CN(CC(=O)N2CCC(CC(=O)O)CC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1
InChIInChI=1S/C27H32ClN5O5/c1-27(2)15-33(13-23(34)32-7-4-16(5-8-32)9-24(35)36)22(14-38-27)26(37)31-20-11-17(28)10-19-18-3-6-29-12-21(18)30-25(19)20/h3,6,10-12,16,22,30H,4-5,7-9,13-15H2,1-2H3,(H,31,37)(H,35,36)/t22-/m0/s1
InChIKeyLMVOLMRUKSOQFH-QFIPXVFZSA-N
XLogP3.50
TPSA127.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
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 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid (CID 11606326) is 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid is CC1(C)CN(CC(=O)N2CCC(CC(=O)O)CC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.
What is the InChIKey of 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid?
The InChIKey is LMVOLMRUKSOQFH-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32ClN5O5/c1-27(2)15-33(13-23(34)32-7-4-16(5-8-32)9-24(35)36)22(14-38-27)26(37)31-20-11-17(28)10-19-18-3-6-29-12-21(18)30-25(19)20/h3,6,10-12,16,22,30H,4-5,7-9,13-15H2,1-2H3,(H,31,37)(H,35,36)/t22-/m0/s1.
What are the key properties of 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid?
2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid has a molecular weight of 542.04 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 11606326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).