2-[4-[(5R)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid

C30H41N3O3 — CID 90255439

IUPAC2-[4-[(5R)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid
SMILESCCC(C(=O)O)c1nc2ccccc2n(C2CC3CCC[C@H](C2)N3C2CC3CCCCC(C3)C2)c1=O
InChIInChI=1S/C30H41N3O3/c1-2-25(30(35)36)28-29(34)33(27-13-6-5-12-26(27)31-28)24-17-21-10-7-11-22(18-24)32(21)23-15-19-8-3-4-9-20(14-19)16-23/h5-6,12-13,19-25H,2-4,7-11,14-18H2,1H3,(H,35,36)/t19?,20?,21-,22?,23?,24?,25?/m1/s1
InChIKeyMMHXNSBYRZKYAW-GJUHRIHHSA-N
MW491.68 g/mol
LogP5.89
Rot. Bonds5

About 2-[4-[(5R)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid

2-[4-[(5R)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid (PubChem CID 90255439) has the molecular formula C30H41N3O3 and a molecular weight of 491.68 g/mol. Its IUPAC name is 2-[4-[(5R)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid.

Molecular Properties

Compound Name2-[4-[(5R)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid
PubChem CID90255439
Molecular FormulaC30H41N3O3
Molecular Weight491.68 g/mol
Exact Mass491.31
IUPAC Name2-[4-[(5R)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid
SMILESCCC(C(=O)O)c1nc2ccccc2n(C2CC3CCC[C@H](C2)N3C2CC3CCCCC(C3)C2)c1=O
InChIInChI=1S/C30H41N3O3/c1-2-25(30(35)36)28-29(34)33(27-13-6-5-12-26(27)31-28)24-17-21-10-7-11-22(18-24)32(21)23-15-19-8-3-4-9-20(14-19)16-23/h5-6,12-13,19-25H,2-4,7-11,14-18H2,1H3,(H,35,36)/t19?,20?,21-,22?,23?,24?,25?/m1/s1
InChIKeyMMHXNSBYRZKYAW-GJUHRIHHSA-N
XLogP5.89
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5R)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid?
The IUPAC name of 2-[4-[(5R)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid (CID 90255439) is 2-[4-[(5R)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid.
What is the SMILES notation for 2-[4-[(5R)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid?
The canonical SMILES for 2-[4-[(5R)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid is CCC(C(=O)O)c1nc2ccccc2n(C2CC3CCC[C@H](C2)N3C2CC3CCCCC(C3)C2)c1=O.
What is the InChIKey of 2-[4-[(5R)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid?
The InChIKey is MMHXNSBYRZKYAW-GJUHRIHHSA-N. The full InChI is InChI=1S/C30H41N3O3/c1-2-25(30(35)36)28-29(34)33(27-13-6-5-12-26(27)31-28)24-17-21-10-7-11-22(18-24)32(21)23-15-19-8-3-4-9-20(14-19)16-23/h5-6,12-13,19-25H,2-4,7-11,14-18H2,1H3,(H,35,36)/t19?,20?,21-,22?,23?,24?,25?/m1/s1.
What are the key properties of 2-[4-[(5R)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid?
2-[4-[(5R)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid has a molecular weight of 491.68 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5R)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid is sourced from PubChem (CID 90255439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).