4-[(1R,5S)-9-(2-adamantyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid

C27H33N3O3 — CID 59450996

IUPAC4-[(1R,5S)-9-(2-adamantyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C27H33N3O3/c31-26-24(27(32)33)28-22-6-1-2-7-23(22)30(26)21-13-19-4-3-5-20(14-21)29(19)25-17-9-15-8-16(11-17)12-18(25)10-15/h1-2,6-7,15-21,25H,3-5,8-14H2,(H,32,33)/t15?,16?,17?,18?,19-,20+,21?,25?
InChIKeyBMNKMCWDTISXIT-NTZFUQDLSA-N
MW447.58 g/mol
LogP4.48
Rot. Bonds3

About 4-[(1R,5S)-9-(2-adamantyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid

4-[(1R,5S)-9-(2-adamantyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (PubChem CID 59450996) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-[(1R,5S)-9-(2-adamantyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1R,5S)-9-(2-adamantyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
PubChem CID59450996
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name4-[(1R,5S)-9-(2-adamantyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C27H33N3O3/c31-26-24(27(32)33)28-22-6-1-2-7-23(22)30(26)21-13-19-4-3-5-20(14-21)29(19)25-17-9-15-8-16(11-17)12-18(25)10-15/h1-2,6-7,15-21,25H,3-5,8-14H2,(H,32,33)/t15?,16?,17?,18?,19-,20+,21?,25?
InChIKeyBMNKMCWDTISXIT-NTZFUQDLSA-N
XLogP4.48
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-9-(2-adamantyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The IUPAC name of 4-[(1R,5S)-9-(2-adamantyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (CID 59450996) is 4-[(1R,5S)-9-(2-adamantyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid.
What is the SMILES notation for 4-[(1R,5S)-9-(2-adamantyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The canonical SMILES for 4-[(1R,5S)-9-(2-adamantyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid is O=C(O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2C3CC4CC(C3)CC2C4)c1=O.
What is the InChIKey of 4-[(1R,5S)-9-(2-adamantyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The InChIKey is BMNKMCWDTISXIT-NTZFUQDLSA-N. The full InChI is InChI=1S/C27H33N3O3/c31-26-24(27(32)33)28-22-6-1-2-7-23(22)30(26)21-13-19-4-3-5-20(14-21)29(19)25-17-9-15-8-16(11-17)12-18(25)10-15/h1-2,6-7,15-21,25H,3-5,8-14H2,(H,32,33)/t15?,16?,17?,18?,19-,20+,21?,25?.
What are the key properties of 4-[(1R,5S)-9-(2-adamantyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
4-[(1R,5S)-9-(2-adamantyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid has a molecular weight of 447.58 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-9-(2-adamantyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid is sourced from PubChem (CID 59450996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).