4-[2-[(2S,6S)-6-methyl-1-[(1R,5S)-7-propan-2-yl-3-bicyclo[3.3.1]nonanyl]piperidin-2-yl]ethyl]-3-oxoquinoxaline-2-carboxylic acid

C29H41N3O3 — CID 70929722

IUPAC4-[2-[(2S,6S)-6-methyl-1-[(1R,5S)-7-propan-2-yl-3-bicyclo[3.3.1]nonanyl]piperidin-2-yl]ethyl]-3-oxoquinoxaline-2-carboxylic acid
SMILESCC(C)C1C[C@@H]2CC(N3[C@H](CCn4c(=O)c(C(=O)O)nc5ccccc54)CCC[C@@H]3C)C[C@H](C1)C2
InChIInChI=1S/C29H41N3O3/c1-18(2)22-14-20-13-21(15-22)17-24(16-20)32-19(3)7-6-8-23(32)11-12-31-26-10-5-4-9-25(26)30-27(28(31)33)29(34)35/h4-5,9-10,18-24H,6-8,11-17H2,1-3H3,(H,34,35)/t19-,20-,21+,22?,23-,24?/m0/s1
InChIKeyKKLDBIPPXAAPMM-WOCRUDRMSA-N
MW479.67 g/mol
LogP5.58
Rot. Bonds6

About 4-[2-[(2S,6S)-6-methyl-1-[(1R,5S)-7-propan-2-yl-3-bicyclo[3.3.1]nonanyl]piperidin-2-yl]ethyl]-3-oxoquinoxaline-2-carboxylic acid

4-[2-[(2S,6S)-6-methyl-1-[(1R,5S)-7-propan-2-yl-3-bicyclo[3.3.1]nonanyl]piperidin-2-yl]ethyl]-3-oxoquinoxaline-2-carboxylic acid (PubChem CID 70929722) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is 4-[2-[(2S,6S)-6-methyl-1-[(1R,5S)-7-propan-2-yl-3-bicyclo[3.3.1]nonanyl]piperidin-2-yl]ethyl]-3-oxoquinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(2S,6S)-6-methyl-1-[(1R,5S)-7-propan-2-yl-3-bicyclo[3.3.1]nonanyl]piperidin-2-yl]ethyl]-3-oxoquinoxaline-2-carboxylic acid
PubChem CID70929722
Molecular FormulaC29H41N3O3
Molecular Weight479.67 g/mol
Exact Mass479.31
IUPAC Name4-[2-[(2S,6S)-6-methyl-1-[(1R,5S)-7-propan-2-yl-3-bicyclo[3.3.1]nonanyl]piperidin-2-yl]ethyl]-3-oxoquinoxaline-2-carboxylic acid
SMILESCC(C)C1C[C@@H]2CC(N3[C@H](CCn4c(=O)c(C(=O)O)nc5ccccc54)CCC[C@@H]3C)C[C@H](C1)C2
InChIInChI=1S/C29H41N3O3/c1-18(2)22-14-20-13-21(15-22)17-24(16-20)32-19(3)7-6-8-23(32)11-12-31-26-10-5-4-9-25(26)30-27(28(31)33)29(34)35/h4-5,9-10,18-24H,6-8,11-17H2,1-3H3,(H,34,35)/t19-,20-,21+,22?,23-,24?/m0/s1
InChIKeyKKLDBIPPXAAPMM-WOCRUDRMSA-N
XLogP5.58
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(2S,6S)-6-methyl-1-[(1R,5S)-7-propan-2-yl-3-bicyclo[3.3.1]nonanyl]piperidin-2-yl]ethyl]-3-oxoquinoxaline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S,6S)-6-methyl-1-[(1R,5S)-7-propan-2-yl-3-bicyclo[3.3.1]nonanyl]piperidin-2-yl]ethyl]-3-oxoquinoxaline-2-carboxylic acid?
The IUPAC name of 4-[2-[(2S,6S)-6-methyl-1-[(1R,5S)-7-propan-2-yl-3-bicyclo[3.3.1]nonanyl]piperidin-2-yl]ethyl]-3-oxoquinoxaline-2-carboxylic acid (CID 70929722) is 4-[2-[(2S,6S)-6-methyl-1-[(1R,5S)-7-propan-2-yl-3-bicyclo[3.3.1]nonanyl]piperidin-2-yl]ethyl]-3-oxoquinoxaline-2-carboxylic acid.
What is the SMILES notation for 4-[2-[(2S,6S)-6-methyl-1-[(1R,5S)-7-propan-2-yl-3-bicyclo[3.3.1]nonanyl]piperidin-2-yl]ethyl]-3-oxoquinoxaline-2-carboxylic acid?
The canonical SMILES for 4-[2-[(2S,6S)-6-methyl-1-[(1R,5S)-7-propan-2-yl-3-bicyclo[3.3.1]nonanyl]piperidin-2-yl]ethyl]-3-oxoquinoxaline-2-carboxylic acid is CC(C)C1C[C@@H]2CC(N3[C@H](CCn4c(=O)c(C(=O)O)nc5ccccc54)CCC[C@@H]3C)C[C@H](C1)C2.
What is the InChIKey of 4-[2-[(2S,6S)-6-methyl-1-[(1R,5S)-7-propan-2-yl-3-bicyclo[3.3.1]nonanyl]piperidin-2-yl]ethyl]-3-oxoquinoxaline-2-carboxylic acid?
The InChIKey is KKLDBIPPXAAPMM-WOCRUDRMSA-N. The full InChI is InChI=1S/C29H41N3O3/c1-18(2)22-14-20-13-21(15-22)17-24(16-20)32-19(3)7-6-8-23(32)11-12-31-26-10-5-4-9-25(26)30-27(28(31)33)29(34)35/h4-5,9-10,18-24H,6-8,11-17H2,1-3H3,(H,34,35)/t19-,20-,21+,22?,23-,24?/m0/s1.
What are the key properties of 4-[2-[(2S,6S)-6-methyl-1-[(1R,5S)-7-propan-2-yl-3-bicyclo[3.3.1]nonanyl]piperidin-2-yl]ethyl]-3-oxoquinoxaline-2-carboxylic acid?
4-[2-[(2S,6S)-6-methyl-1-[(1R,5S)-7-propan-2-yl-3-bicyclo[3.3.1]nonanyl]piperidin-2-yl]ethyl]-3-oxoquinoxaline-2-carboxylic acid has a molecular weight of 479.67 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S,6S)-6-methyl-1-[(1R,5S)-7-propan-2-yl-3-bicyclo[3.3.1]nonanyl]piperidin-2-yl]ethyl]-3-oxoquinoxaline-2-carboxylic acid is sourced from PubChem (CID 70929722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).