(2S)-1-[4-[(1R,3S,5R,6S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid

C31H42N4O3 — CID 152923093

IUPAC(2S)-1-[4-[(1R,3S,5R,6S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
SMILESC[C@H]1CC[C@@H]2C[C@H](n3c(=O)c(N4CC[C@H]4C(=O)O)nc4ccccc43)C[C@H]1N2C1C[C@H]2CCCC[C@@H](C1)C2
InChIInChI=1S/C31H42N4O3/c1-19-10-11-22-17-24(18-28(19)34(22)23-15-20-6-2-3-7-21(14-20)16-23)35-26-9-5-4-8-25(26)32-29(30(35)36)33-13-12-27(33)31(37)38/h4-5,8-9,19-24,27-28H,2-3,6-7,10-18H2,1H3,(H,37,38)/t19-,20-,21+,22+,23?,24-,27-,28+/m0/s1
InChIKeyUJMDMCRCNJFQNR-JHRJSSLHSA-N
MW518.70 g/mol
LogP5.22
Rot. Bonds4

About (2S)-1-[4-[(1R,3S,5R,6S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid

(2S)-1-[4-[(1R,3S,5R,6S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid (PubChem CID 152923093) has the molecular formula C31H42N4O3 and a molecular weight of 518.70 g/mol. Its IUPAC name is (2S)-1-[4-[(1R,3S,5R,6S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[(1R,3S,5R,6S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
PubChem CID152923093
Molecular FormulaC31H42N4O3
Molecular Weight518.70 g/mol
Exact Mass518.33
IUPAC Name(2S)-1-[4-[(1R,3S,5R,6S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
SMILESC[C@H]1CC[C@@H]2C[C@H](n3c(=O)c(N4CC[C@H]4C(=O)O)nc4ccccc43)C[C@H]1N2C1C[C@H]2CCCC[C@@H](C1)C2
InChIInChI=1S/C31H42N4O3/c1-19-10-11-22-17-24(18-28(19)34(22)23-15-20-6-2-3-7-21(14-20)16-23)35-26-9-5-4-8-25(26)32-29(30(35)36)33-13-12-27(33)31(37)38/h4-5,8-9,19-24,27-28H,2-3,6-7,10-18H2,1H3,(H,37,38)/t19-,20-,21+,22+,23?,24-,27-,28+/m0/s1
InChIKeyUJMDMCRCNJFQNR-JHRJSSLHSA-N
XLogP5.22
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[4-[(1R,3S,5R,6S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
CID 71566726
(2S)-1-[4-[(1R,2R,5S,7S)-2-methyl-9-[(1S,3S,5R,7S)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
CID 149426355
2-[(2R)-2-[1-[(1R,3S,5R,6S)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]acetic acid
CID 126703758
2-[(2S)-2-[1-[(1S,3R,5S,6R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid
CID 126703776
1-[4-[2-ethyl-1-(7-ethyl-3-bicyclo[3.3.1]nonanyl)-6-(hydroxymethyl)piperidin-4-yl]-3-oxoquinoxalin-2-yl]pyrrolidine-2-carboxylic acid
CID 123689015
1-[4-[6,8-dimethyl-9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid
CID 123930468
ethyl 3-[(1R,5R,6S)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-4-oxoquinazoline-2-carboxylate
CID 134444539
(2S)-1-[4-[(2R,4R)-1-cyclohexyl-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
CID 121354025
4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 118329622
(2Z)-2-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid
CID 90264605
2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methyl-1,2,4-triazine-3,5-dione
CID 123900991
(2Z)-2-[4-[(1R,5S)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid
CID 90264730

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(1R,3S,5R,6S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[(1R,3S,5R,6S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid (CID 152923093) is (2S)-1-[4-[(1R,3S,5R,6S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[(1R,3S,5R,6S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[(1R,3S,5R,6S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid is C[C@H]1CC[C@@H]2C[C@H](n3c(=O)c(N4CC[C@H]4C(=O)O)nc4ccccc43)C[C@H]1N2C1C[C@H]2CCCC[C@@H](C1)C2.
What is the InChIKey of (2S)-1-[4-[(1R,3S,5R,6S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid?
The InChIKey is UJMDMCRCNJFQNR-JHRJSSLHSA-N. The full InChI is InChI=1S/C31H42N4O3/c1-19-10-11-22-17-24(18-28(19)34(22)23-15-20-6-2-3-7-21(14-20)16-23)35-26-9-5-4-8-25(26)32-29(30(35)36)33-13-12-27(33)31(37)38/h4-5,8-9,19-24,27-28H,2-3,6-7,10-18H2,1H3,(H,37,38)/t19-,20-,21+,22+,23?,24-,27-,28+/m0/s1.
What are the key properties of (2S)-1-[4-[(1R,3S,5R,6S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid?
(2S)-1-[4-[(1R,3S,5R,6S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid has a molecular weight of 518.70 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(1R,3S,5R,6S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid is sourced from PubChem (CID 152923093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).